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Isothiocyanates

Organosulfur compounds that contain a sulfur atom bonded to a carbon atom that is bonded to a nitrogen atom via two double bonds in the following structure: S=C=N.

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1

2-Methoxyethyl isothiocyanate, 98+%

CAS: 38663-85-3 Molecular Formula: C4H7NOS Molecular Weight (g/mol): 117.166 MDL Number: MFCD00041126 InChI Key: HTSAVXAFEVUJQE-UHFFFAOYSA-N Synonym: 2-methoxyethyl isothiocyanate,ethane, 1-isothiocyanato-2-methoxy,2-methoxyethylisothiocyanate,1-isothiocyanato-2-methoxy-ethane,1-isothiocyanato-2-methoxyethane,2-methoxyethanisothiocyanate,acmc-1aezw,2-methoxy ethyl isothiocyanate,#,ethane,1-isothiocyanato-2-methoxy PubChem CID: 123475 IUPAC Name: 1-isothiocyanato-2-methoxyethane SMILES: COCCN=C=S

PubChem CID 123475
CAS 38663-85-3
Molecular Weight (g/mol) 117.166
MDL Number MFCD00041126
SMILES COCCN=C=S
Synonym 2-methoxyethyl isothiocyanate,ethane, 1-isothiocyanato-2-methoxy,2-methoxyethylisothiocyanate,1-isothiocyanato-2-methoxy-ethane,1-isothiocyanato-2-methoxyethane,2-methoxyethanisothiocyanate,acmc-1aezw,2-methoxy ethyl isothiocyanate,#,ethane,1-isothiocyanato-2-methoxy
IUPAC Name 1-isothiocyanato-2-methoxyethane
InChI Key HTSAVXAFEVUJQE-UHFFFAOYSA-N
Molecular Formula C4H7NOS
2

2-Chloroethyl isothiocyanate, 97%

CAS: 6099-88-3 Molecular Formula: C3H4ClNS Molecular Weight (g/mol): 121.582 MDL Number: MFCD00041125 InChI Key: ZUWFBQUHBOUPFK-UHFFFAOYSA-N Synonym: 2-chloroethyl isothiocyanate,2-chloroethylisothiocyanate,ethane, 1-chloro-2-isothiocyanato,sgxdlhbabrkth@,chloroethylisothiocyanate,acmc-1b2t4,beta-chloroethylisothiocyanate,beta-chloroethyl isothiocyanate,1-chloro-2-isothiocyanato-ethane,# PubChem CID: 138661 IUPAC Name: 1-chloro-2-isothiocyanatoethane SMILES: C(CCl)N=C=S

PubChem CID 138661
CAS 6099-88-3
Molecular Weight (g/mol) 121.582
MDL Number MFCD00041125
SMILES C(CCl)N=C=S
Synonym 2-chloroethyl isothiocyanate,2-chloroethylisothiocyanate,ethane, 1-chloro-2-isothiocyanato,sgxdlhbabrkth@,chloroethylisothiocyanate,acmc-1b2t4,beta-chloroethylisothiocyanate,beta-chloroethyl isothiocyanate,1-chloro-2-isothiocyanato-ethane,#
IUPAC Name 1-chloro-2-isothiocyanatoethane
InChI Key ZUWFBQUHBOUPFK-UHFFFAOYSA-N
Molecular Formula C3H4ClNS
3

2-Phenylethyl isothiocyanate, 98%

CAS: 2257-09-2 Molecular Formula: C9H9NS Molecular Weight (g/mol): 163.24 MDL Number: MFCD00004821 InChI Key: IZJDOKYDEWTZSO-UHFFFAOYSA-N Synonym: 2-phenylethyl isothiocyanate,phenethyl isothiocyanate,phenylethyl isothiocyanate,2-isothiocyanatoethyl benzene,phenethyl mustard oil,phenylaethylsenfoel,benzene, 2-isothiocyanatoethyl,peitc,phenylethyl mustard oil,2-phenylethylisothiocyanate PubChem CID: 16741 ChEBI: CHEBI:351346 IUPAC Name: 2-isothiocyanatoethylbenzene SMILES: C1=CC=C(C=C1)CCN=C=S

PubChem CID 16741
CAS 2257-09-2
Molecular Weight (g/mol) 163.24
ChEBI CHEBI:351346
MDL Number MFCD00004821
SMILES C1=CC=C(C=C1)CCN=C=S
Synonym 2-phenylethyl isothiocyanate,phenethyl isothiocyanate,phenylethyl isothiocyanate,2-isothiocyanatoethyl benzene,phenethyl mustard oil,phenylaethylsenfoel,benzene, 2-isothiocyanatoethyl,peitc,phenylethyl mustard oil,2-phenylethylisothiocyanate
IUPAC Name 2-isothiocyanatoethylbenzene
InChI Key IZJDOKYDEWTZSO-UHFFFAOYSA-N
Molecular Formula C9H9NS
4

2-Chloro-4-nitrophenyl isothiocyanate, 97%

CAS: 23165-64-2 Molecular Formula: C7H3ClN2O2S Molecular Weight (g/mol): 214.62 MDL Number: MFCD00041244 InChI Key: JSYNALWWKRNZDX-UHFFFAOYSA-N Synonym: 2-chloro-4-nitrophenyl isothiocyanate,2-chloro-4-nitrophenylisothiocyanate,benzene,2-chloro-1-isothiocyanato-4-nitro,2-chloro-4-nitrobenzenisothiocyanate,acmc-1cg9c,2-chloranyl-1-isothiocyanato-4-nitro-benzene PubChem CID: 2757736 IUPAC Name: 2-chloro-1-isothiocyanato-4-nitrobenzene SMILES: [O-][N+](=O)C1=CC(Cl)=C(C=C1)N=C=S

PubChem CID 2757736
CAS 23165-64-2
Molecular Weight (g/mol) 214.62
MDL Number MFCD00041244
SMILES [O-][N+](=O)C1=CC(Cl)=C(C=C1)N=C=S
Synonym 2-chloro-4-nitrophenyl isothiocyanate,2-chloro-4-nitrophenylisothiocyanate,benzene,2-chloro-1-isothiocyanato-4-nitro,2-chloro-4-nitrobenzenisothiocyanate,acmc-1cg9c,2-chloranyl-1-isothiocyanato-4-nitro-benzene
IUPAC Name 2-chloro-1-isothiocyanato-4-nitrobenzene
InChI Key JSYNALWWKRNZDX-UHFFFAOYSA-N
Molecular Formula C7H3ClN2O2S
5

2-(trifluoromethoxy)phenyl isothiocyanate, Thermo Scientific™

CAS: 175205-33-1 Molecular Formula: C8H4F3NOS Molecular Weight (g/mol): 219.18 MDL Number: MFCD00220860 InChI Key: ZFEJYPIWOGCCFS-UHFFFAOYSA-N PubChem CID: 2777336 IUPAC Name: 1-isothiocyanato-2-(trifluoromethoxy)benzene SMILES: FC(F)(F)OC1=CC=CC=C1N=C=S

PubChem CID 2777336
CAS 175205-33-1
Molecular Weight (g/mol) 219.18
MDL Number MFCD00220860
SMILES FC(F)(F)OC1=CC=CC=C1N=C=S
IUPAC Name 1-isothiocyanato-2-(trifluoromethoxy)benzene
InChI Key ZFEJYPIWOGCCFS-UHFFFAOYSA-N
Molecular Formula C8H4F3NOS
6

Methyle3-isothiocyanatothiophene-2-carboxylate, 97%, Thermo Scientific™

CAS: 81321-10-0 Molecular Formula: C7H5NO2S2 Molecular Weight (g/mol): 199.24 MDL Number: MFCD00052589 InChI Key: RKBLURUDWDTMOB-UHFFFAOYSA-N Synonym: methyl 3-isothiocyanato-2-thiophenecarboxylate,3-isothiocyanato-2-thiophenecarboxylic acid methyl ester,2-thiophenecarboxylicacid, 3-isothiocyanato-, methyl ester,methyl 3-isoisothiocyanatothiophene-2-carboxylate PubChem CID: 2777461 IUPAC Name: methyl 3-isothiocyanatothiophene-2-carboxylate SMILES: COC(=O)C1=C(C=CS1)N=C=S

PubChem CID 2777461
CAS 81321-10-0
Molecular Weight (g/mol) 199.24
MDL Number MFCD00052589
SMILES COC(=O)C1=C(C=CS1)N=C=S
Synonym methyl 3-isothiocyanato-2-thiophenecarboxylate,3-isothiocyanato-2-thiophenecarboxylic acid methyl ester,2-thiophenecarboxylicacid, 3-isothiocyanato-, methyl ester,methyl 3-isoisothiocyanatothiophene-2-carboxylate
IUPAC Name methyl 3-isothiocyanatothiophene-2-carboxylate
InChI Key RKBLURUDWDTMOB-UHFFFAOYSA-N
Molecular Formula C7H5NO2S2
7

2-(4-Morpholinyl)ethyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 63224-35-1 Molecular Formula: C7H12N2OS Molecular Weight (g/mol): 172.25 MDL Number: MFCD00041221 InChI Key: SDNSCXCXVQHBGH-UHFFFAOYSA-N Synonym: 2-morpholinoethyl isothiocyanate,4-2-isothiocyanatoethyl morpholine,2-4-morpholino ethyl isothiocyanate,2-morpholinoethylisothiocyanate,4-2-isothiocyanato-ethyl-morpholine,2-morpholin-4-ylethanisothiocyanate,2-4-morpholinyl ethyl isothiocyanate,4-2-isothiocyanatoethyl morpholine # PubChem CID: 143957 IUPAC Name: 4-(2-isothiocyanatoethyl)morpholine SMILES: S=C=NCCN1CCOCC1

PubChem CID 143957
CAS 63224-35-1
Molecular Weight (g/mol) 172.25
MDL Number MFCD00041221
SMILES S=C=NCCN1CCOCC1
Synonym 2-morpholinoethyl isothiocyanate,4-2-isothiocyanatoethyl morpholine,2-4-morpholino ethyl isothiocyanate,2-morpholinoethylisothiocyanate,4-2-isothiocyanato-ethyl-morpholine,2-morpholin-4-ylethanisothiocyanate,2-4-morpholinyl ethyl isothiocyanate,4-2-isothiocyanatoethyl morpholine #
IUPAC Name 4-(2-isothiocyanatoethyl)morpholine
InChI Key SDNSCXCXVQHBGH-UHFFFAOYSA-N
Molecular Formula C7H12N2OS
10

2,4-Dichlorophenyl isothiocyanate, 97%

CAS: 6590-96-1 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.07 MDL Number: MFCD00037827 InChI Key: WVBNZZHGECFCSH-UHFFFAOYSA-N Synonym: 2,4-dichlorophenyl isothiocyanate,2,4-dichlorophenylisothiocyanate,benzene,2,4-dichloro-1-isothiocyanato,benzene, 2,4-dichloro-1-isothiocyanato,2,4-dichlorobenzenisothiocyanate,acmc-1b3n1,tos-bb-1123,2,4-dichloro-1-isothiocyanato-benzene,# PubChem CID: 81066 IUPAC Name: 2,4-dichloro-1-isothiocyanatobenzene SMILES: ClC1=CC=C(N=C=S)C(Cl)=C1

PubChem CID 81066
CAS 6590-96-1
Molecular Weight (g/mol) 204.07
MDL Number MFCD00037827
SMILES ClC1=CC=C(N=C=S)C(Cl)=C1
Synonym 2,4-dichlorophenyl isothiocyanate,2,4-dichlorophenylisothiocyanate,benzene,2,4-dichloro-1-isothiocyanato,benzene, 2,4-dichloro-1-isothiocyanato,2,4-dichlorobenzenisothiocyanate,acmc-1b3n1,tos-bb-1123,2,4-dichloro-1-isothiocyanato-benzene,#
IUPAC Name 2,4-dichloro-1-isothiocyanatobenzene
InChI Key WVBNZZHGECFCSH-UHFFFAOYSA-N
Molecular Formula C7H3Cl2NS
11

Methyle2-isothiocyanatobenzoate, 97%, Thermo Scientific™

CAS: 16024-82-1 Molecular Formula: C9H7NO2S Molecular Weight (g/mol): 193.22 MDL Number: MFCD00041062 InChI Key: UNXVHBOJSCWVCD-UHFFFAOYSA-N Synonym: 2-isothiocyanato-benzoic acid methyl ester,2-methoxycarbonylphenyl isothiocyanate,2-methoxycarbonyl phenyl isothiocyanate,benzoic acid,2-isothiocyanato-, methyl ester,benzoic acid, 2-isothiocyanato-, methyl ester,acmc-209dkr,methyl2-isothiocyanatobenzoate,methyl 2-isothiocyanato benzoate,methyl 2-isothiocyanatobenzenecarboxylate,2-isothiocyanatobenzoic acid methyl ester PubChem CID: 85243 IUPAC Name: methyl 2-isothiocyanatobenzoate SMILES: COC(=O)C1=CC=CC=C1N=C=S

PubChem CID 85243
CAS 16024-82-1
Molecular Weight (g/mol) 193.22
MDL Number MFCD00041062
SMILES COC(=O)C1=CC=CC=C1N=C=S
Synonym 2-isothiocyanato-benzoic acid methyl ester,2-methoxycarbonylphenyl isothiocyanate,2-methoxycarbonyl phenyl isothiocyanate,benzoic acid,2-isothiocyanato-, methyl ester,benzoic acid, 2-isothiocyanato-, methyl ester,acmc-209dkr,methyl2-isothiocyanatobenzoate,methyl 2-isothiocyanato benzoate,methyl 2-isothiocyanatobenzenecarboxylate,2-isothiocyanatobenzoic acid methyl ester
IUPAC Name methyl 2-isothiocyanatobenzoate
InChI Key UNXVHBOJSCWVCD-UHFFFAOYSA-N
Molecular Formula C9H7NO2S
12

sec-Butyl isothiocyanate, 97%, Thermo Scientific™

CAS: 4426-79-3 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.19 MDL Number: MFCD00041108 InChI Key: TUFJIDJGIQOYFY-UHFFFAOYNA-N Synonym: sec-butyl isothiocyanate,2-butyl isothiocyanate,butane, 2-isothiocyanato,isothiocyanic acid sec-butyl ester,isothiocyanic acid, sec-butyl ester,butan-2-isothiocyanate,2-butylisothiocyanate,s-butyl isothiocyanate,2-isothiocyanato-butane PubChem CID: 78151 IUPAC Name: 2-isothiocyanatobutane SMILES: CCC(C)N=C=S

PubChem CID 78151
CAS 4426-79-3
Molecular Weight (g/mol) 115.19
MDL Number MFCD00041108
SMILES CCC(C)N=C=S
Synonym sec-butyl isothiocyanate,2-butyl isothiocyanate,butane, 2-isothiocyanato,isothiocyanic acid sec-butyl ester,isothiocyanic acid, sec-butyl ester,butan-2-isothiocyanate,2-butylisothiocyanate,s-butyl isothiocyanate,2-isothiocyanato-butane
IUPAC Name 2-isothiocyanatobutane
InChI Key TUFJIDJGIQOYFY-UHFFFAOYNA-N
Molecular Formula C5H9NS
13

3,4-Dimethoxyphenethyl isothiocyanate, 95%, Thermo Scientific™

CAS: 21714-25-0 Molecular Formula: C11H13NO2S Molecular Weight (g/mol): 223.29 MDL Number: MFCD00041366 InChI Key: GHYFLDWHIVKQLS-UHFFFAOYSA-N Synonym: 3,4-dimethoxyphenethyl isothiocyanate,4-2-isothiocyanatoethyl-1,2-dimethoxybenzene,2-3,4-dimethoxyphenyl ethyl isothiocyanate,benzene, 4-2-isothiocyanatoethyl-1,2-dimethoxy,2-3,4-dimethoxyphenyl ethanisothiocyanate,acmc-20anep,3,4-dimethoxyphenethylisothiocyanate,b-3,4-dimethoxyphenyl ethyl isothiocyanate,3,4-dimethoxy-1-2-isothiocyanatoethyl benzene,4-2-isothiocyanatoethyl-1,2-dimethoxy-benzene PubChem CID: 140856 IUPAC Name: 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene SMILES: COC1=CC=C(CCN=C=S)C=C1OC

PubChem CID 140856
CAS 21714-25-0
Molecular Weight (g/mol) 223.29
MDL Number MFCD00041366
SMILES COC1=CC=C(CCN=C=S)C=C1OC
Synonym 3,4-dimethoxyphenethyl isothiocyanate,4-2-isothiocyanatoethyl-1,2-dimethoxybenzene,2-3,4-dimethoxyphenyl ethyl isothiocyanate,benzene, 4-2-isothiocyanatoethyl-1,2-dimethoxy,2-3,4-dimethoxyphenyl ethanisothiocyanate,acmc-20anep,3,4-dimethoxyphenethylisothiocyanate,b-3,4-dimethoxyphenyl ethyl isothiocyanate,3,4-dimethoxy-1-2-isothiocyanatoethyl benzene,4-2-isothiocyanatoethyl-1,2-dimethoxy-benzene
IUPAC Name 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene
InChI Key GHYFLDWHIVKQLS-UHFFFAOYSA-N
Molecular Formula C11H13NO2S
14

2,5-dichlorophenyl isothiocyanate, Thermo Scientific™

CAS: 3386-42-3 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.068 InChI Key: JHTPBGFVWWSHDL-UHFFFAOYSA-N Synonym: 2,5-dichlorophenyl isothiocyanate,2,5-dichlorophenylisothiocyanate,acmc-1cjox,2,5-dichlorobenzenisothiocyanate,#,benzene,1,4-dichloro-2-isothiocyanato,benzene, 1,4-dichloro-2-isothiocyanato,1,4-bis chloranyl-2-isothiocyanato-benzene PubChem CID: 137915 IUPAC Name: 1,4-dichloro-2-isothiocyanatobenzene SMILES: C1=CC(=C(C=C1Cl)N=C=S)Cl

PubChem CID 137915
CAS 3386-42-3
Molecular Weight (g/mol) 204.068
SMILES C1=CC(=C(C=C1Cl)N=C=S)Cl
Synonym 2,5-dichlorophenyl isothiocyanate,2,5-dichlorophenylisothiocyanate,acmc-1cjox,2,5-dichlorobenzenisothiocyanate,#,benzene,1,4-dichloro-2-isothiocyanato,benzene, 1,4-dichloro-2-isothiocyanato,1,4-bis chloranyl-2-isothiocyanato-benzene
IUPAC Name 1,4-dichloro-2-isothiocyanatobenzene
InChI Key JHTPBGFVWWSHDL-UHFFFAOYSA-N
Molecular Formula C7H3Cl2NS
15

2,5-dimethoxyphenyl isothiocyanate, Thermo Scientific™

CAS: 40532-06-7 Molecular Formula: C9H9NO2S Molecular Weight (g/mol): 195.24 MDL Number: MFCD00041059 InChI Key: RADQLZMDTYWZKA-UHFFFAOYSA-N Synonym: 2,5-dimethoxyphenyl isothiocyanate,2,5-dimethoxyphenylisothiocyanate,2-isothiocyanato-1,4-dimethoxy-benzene,benzene, 2-isothiocyanato-1,4-dimethoxy,2,5-dimethoxybenzenisothiocyanate,acmc-1amrr,# PubChem CID: 142466 IUPAC Name: 2-isothiocyanato-1,4-dimethoxybenzene SMILES: COC1=CC=C(OC)C(=C1)N=C=S

PubChem CID 142466
CAS 40532-06-7
Molecular Weight (g/mol) 195.24
MDL Number MFCD00041059
SMILES COC1=CC=C(OC)C(=C1)N=C=S
Synonym 2,5-dimethoxyphenyl isothiocyanate,2,5-dimethoxyphenylisothiocyanate,2-isothiocyanato-1,4-dimethoxy-benzene,benzene, 2-isothiocyanato-1,4-dimethoxy,2,5-dimethoxybenzenisothiocyanate,acmc-1amrr,#
IUPAC Name 2-isothiocyanato-1,4-dimethoxybenzene
InChI Key RADQLZMDTYWZKA-UHFFFAOYSA-N
Molecular Formula C9H9NO2S