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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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Physical Form 
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Molecular Weight (g/mol)

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Percent Purity

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Grade

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1 – 15 of 124 results
1

Phenyl isothiocyanate, 98%

CAS: 103-72-0 Molecular Formula: C7H5NS Molecular Weight (g/mol): 135.18 MDL Number: MFCD00004798 InChI Key: QKFJKGMPGYROCL-UHFFFAOYSA-N Synonym: phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate PubChem CID: 7673 ChEBI: CHEBI:85103 IUPAC Name: isothiocyanatobenzene SMILES: S=C=NC1=CC=CC=C1

PubChem CID 7673
CAS 103-72-0
Molecular Weight (g/mol) 135.18
ChEBI CHEBI:85103
MDL Number MFCD00004798
SMILES S=C=NC1=CC=CC=C1
Synonym phenyl isothiocyanate,phenylisothiocyanate,thiocarbanil,phenyl mustard oil,benzene, isothiocyanato,pitc,isothiocyanic acid phenyl ester,benzene-1-isothiocyanate,phenylsenfoel,phenyl thioisocyanate
IUPAC Name isothiocyanatobenzene
InChI Key QKFJKGMPGYROCL-UHFFFAOYSA-N
Molecular Formula C7H5NS
2

Ethyl isothiocyanate, 97%

CAS: 542-85-8 Molecular Formula: C3H5NS Molecular Weight (g/mol): 87.14 MDL Number: MFCD00004820 InChI Key: HBNYJWAFDZLWRS-UHFFFAOYSA-N Synonym: ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane PubChem CID: 10966 ChEBI: CHEBI:85098 IUPAC Name: isothiocyanatoethane SMILES: CCN=C=S

PubChem CID 10966
CAS 542-85-8
Molecular Weight (g/mol) 87.14
ChEBI CHEBI:85098
MDL Number MFCD00004820
SMILES CCN=C=S
Synonym ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane
IUPAC Name isothiocyanatoethane
InChI Key HBNYJWAFDZLWRS-UHFFFAOYSA-N
Molecular Formula C3H5NS
3

1,4-Phenylene diisothiocyanate, 98%

CAS: 4044-65-9 Molecular Formula: C8H4N2S2 Molecular Weight (g/mol): 192.254 MDL Number: MFCD00004811 InChI Key: OMWQUXGVXQELIX-UHFFFAOYSA-N Synonym: bitoscanate,1,4-phenylene diisothiocyanate,jonit,p-phenylene diisothiocyanate,benzene, 1,4-diisothiocyanato,bitoscanat,bitoscanate inn,phenylene thiocyanate,bitoscanatum latin,1,4-phenylenediisothiocyanate PubChem CID: 19958 IUPAC Name: 1,4-diisothiocyanatobenzene SMILES: C1=CC(=CC=C1N=C=S)N=C=S

PubChem CID 19958
CAS 4044-65-9
Molecular Weight (g/mol) 192.254
MDL Number MFCD00004811
SMILES C1=CC(=CC=C1N=C=S)N=C=S
Synonym bitoscanate,1,4-phenylene diisothiocyanate,jonit,p-phenylene diisothiocyanate,benzene, 1,4-diisothiocyanato,bitoscanat,bitoscanate inn,phenylene thiocyanate,bitoscanatum latin,1,4-phenylenediisothiocyanate
IUPAC Name 1,4-diisothiocyanatobenzene
InChI Key OMWQUXGVXQELIX-UHFFFAOYSA-N
Molecular Formula C8H4N2S2
4

Allyl isothiocyanate, 94%, stab.

CAS: 57-06-7 Molecular Formula: C4H5NS Molecular Weight (g/mol): 99.151 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

PubChem CID 5971
CAS 57-06-7
Molecular Weight (g/mol) 99.151
ChEBI CHEBI:73224
MDL Number MFCD00004822
SMILES C=CCN=C=S
Synonym allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel
IUPAC Name 3-isothiocyanatoprop-1-ene
InChI Key ZOJBYZNEUISWFT-UHFFFAOYSA-N
Molecular Formula C4H5NS
5

p-Phenylene diisothiocyanate, 99%

CAS: 4044-65-9 Molecular Formula: C8H4N2S2 Molecular Weight (g/mol): 192.27 MDL Number: MFCD00004811 InChI Key: OMWQUXGVXQELIX-UHFFFAOYSA-N Synonym: bitoscanate,1,4-phenylene diisothiocyanate,jonit,p-phenylene diisothiocyanate,benzene, 1,4-diisothiocyanato,bitoscanat,bitoscanate inn,phenylene thiocyanate,bitoscanatum latin,1,4-phenylenediisothiocyanate PubChem CID: 19958 IUPAC Name: 1,4-diisothiocyanatobenzene SMILES: C1=CC(=CC=C1N=C=S)N=C=S

PubChem CID 19958
CAS 4044-65-9
Molecular Weight (g/mol) 192.27
MDL Number MFCD00004811
SMILES C1=CC(=CC=C1N=C=S)N=C=S
Synonym bitoscanate,1,4-phenylene diisothiocyanate,jonit,p-phenylene diisothiocyanate,benzene, 1,4-diisothiocyanato,bitoscanat,bitoscanate inn,phenylene thiocyanate,bitoscanatum latin,1,4-phenylenediisothiocyanate
IUPAC Name 1,4-diisothiocyanatobenzene
InChI Key OMWQUXGVXQELIX-UHFFFAOYSA-N
Molecular Formula C8H4N2S2
6

Allyl isothiocyanate, 94%, stabilized with 0.01% alpha-tocopherol

CAS: 57-06-7 MDL Number: MFCD00004822 InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N Synonym: allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel PubChem CID: 5971 ChEBI: CHEBI:73224 IUPAC Name: 3-isothiocyanatoprop-1-ene SMILES: C=CCN=C=S

PubChem CID 5971
CAS 57-06-7
ChEBI CHEBI:73224
MDL Number MFCD00004822
SMILES C=CCN=C=S
Synonym allyl isothiocyanate,mustard oil,redskin,allylsenevol,allylsenfoel,allyl mustard oil,oleum sinapis,oil of mustard,allylsevenolum,senfoel
IUPAC Name 3-isothiocyanatoprop-1-ene
InChI Key ZOJBYZNEUISWFT-UHFFFAOYSA-N
7

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
8

Ethyl isothiocyanate, 96%

CAS: 542-85-8 Molecular Formula: C3H5NS Molecular Weight (g/mol): 87.14 MDL Number: MFCD00004820 InChI Key: HBNYJWAFDZLWRS-UHFFFAOYSA-N Synonym: ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane PubChem CID: 10966 ChEBI: CHEBI:85098 IUPAC Name: isothiocyanatoethane SMILES: CCN=C=S

PubChem CID 10966
CAS 542-85-8
Molecular Weight (g/mol) 87.14
ChEBI CHEBI:85098
MDL Number MFCD00004820
SMILES CCN=C=S
Synonym ethyl isothiocyanate,ethane, isothiocyanato,ethyl mustard oil,ethylisothiocyanate,isothiocyanic acid, ethyl ester,unii-3284mj2t8p,ccris 7323,ethylisothio-cyanate,isothiocyanato-ethane
IUPAC Name isothiocyanatoethane
InChI Key HBNYJWAFDZLWRS-UHFFFAOYSA-N
Molecular Formula C3H5NS
9

1-Butyl isothiocyanate, 98+%

CAS: 592-82-5 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.19 MDL Number: MFCD00004824 InChI Key: LIMQQADUEULBSO-UHFFFAOYSA-N Synonym: butyl isothiocyanate,n-butyl isothiocyanate,butyl mustard oil,butane, 1-isothiocyanato,1-butyl isothiocyanate,butylisothiocyanate,isothiocyanic acid, butyl ester,isothiocyanic acid n-butyl ester,1-isothiocyanato-butane,butanisothiocyanate PubChem CID: 11613 ChEBI: CHEBI:50534 IUPAC Name: 1-isothiocyanatobutane SMILES: CCCCN=C=S

PubChem CID 11613
CAS 592-82-5
Molecular Weight (g/mol) 115.19
ChEBI CHEBI:50534
MDL Number MFCD00004824
SMILES CCCCN=C=S
Synonym butyl isothiocyanate,n-butyl isothiocyanate,butyl mustard oil,butane, 1-isothiocyanato,1-butyl isothiocyanate,butylisothiocyanate,isothiocyanic acid, butyl ester,isothiocyanic acid n-butyl ester,1-isothiocyanato-butane,butanisothiocyanate
IUPAC Name 1-isothiocyanatobutane
InChI Key LIMQQADUEULBSO-UHFFFAOYSA-N
Molecular Formula C5H9NS
11

2,4-Dimethoxyphenyl isothiocyanate, 95%, Thermo Scientific™

CAS: 33904-03-9 Molecular Formula: C9H9NO2S Molecular Weight (g/mol): 195.24 InChI Key: CNXSCEPTSXPBTP-UHFFFAOYSA-N Synonym: 2,4-dimethoxyphenyl isothiocyanate,1-isothiocyanato-2,4-dimethoxy-benzene,2,4-dimethoxybenzenisothiocyanate,acmc-20aock,2,4-dimethoxyphenylisothiocyanate,1-isothiocyanato-2.4-dimethoxybenzene,isothiocyanic acid 2,4-dimethoxyphenyl ester PubChem CID: 2736202 IUPAC Name: 1-isothiocyanato-2,4-dimethoxybenzene SMILES: COC1=CC(=C(C=C1)N=C=S)OC

PubChem CID 2736202
CAS 33904-03-9
Molecular Weight (g/mol) 195.24
SMILES COC1=CC(=C(C=C1)N=C=S)OC
Synonym 2,4-dimethoxyphenyl isothiocyanate,1-isothiocyanato-2,4-dimethoxy-benzene,2,4-dimethoxybenzenisothiocyanate,acmc-20aock,2,4-dimethoxyphenylisothiocyanate,1-isothiocyanato-2.4-dimethoxybenzene,isothiocyanic acid 2,4-dimethoxyphenyl ester
IUPAC Name 1-isothiocyanato-2,4-dimethoxybenzene
InChI Key CNXSCEPTSXPBTP-UHFFFAOYSA-N
Molecular Formula C9H9NO2S
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

4-(Trifluoromethoxy)phenyl isothiocyanate, 97%, Thermo Scientific™

CAS: 64285-95-6 Molecular Formula: C8H4F3NOS Molecular Weight (g/mol): 219.181 MDL Number: MFCD00042412 InChI Key: JKSZUQPHKOPVHF-UHFFFAOYSA-N PubChem CID: 2777338 IUPAC Name: 1-isothiocyanato-4-(trifluoromethoxy)benzene SMILES: C1=CC(=CC=C1N=C=S)OC(F)(F)F

PubChem CID 2777338
CAS 64285-95-6
Molecular Weight (g/mol) 219.181
MDL Number MFCD00042412
SMILES C1=CC(=CC=C1N=C=S)OC(F)(F)F
IUPAC Name 1-isothiocyanato-4-(trifluoromethoxy)benzene
InChI Key JKSZUQPHKOPVHF-UHFFFAOYSA-N
Molecular Formula C8H4F3NOS
14

4-chloro-3-nitrophenyl isothiocyanate, Thermo Scientific™

CAS: 127142-66-9 Molecular Formula: C7H3ClN2O2S Molecular Weight (g/mol): 214.623 InChI Key: ZXGZBHIDSJXKLE-UHFFFAOYSA-N Synonym: 4-chloro-3-nitrophenyl isothiocyanate,4-chloro-3-nitrophenylisothiocyanate,acmc-1c0qb,4-chloro-3-nitrobenzenisothiocyanate,#,benzene,1-chloro-4-isothiocyanato-2-nitro,1-chloranyl-4-isothiocyanato-2-nitro-benzene PubChem CID: 145581 IUPAC Name: 1-chloro-4-isothiocyanato-2-nitrobenzene SMILES: C1=CC(=C(C=C1N=C=S)[N+](=O)[O-])Cl

PubChem CID 145581
CAS 127142-66-9
Molecular Weight (g/mol) 214.623
SMILES C1=CC(=C(C=C1N=C=S)[N+](=O)[O-])Cl
Synonym 4-chloro-3-nitrophenyl isothiocyanate,4-chloro-3-nitrophenylisothiocyanate,acmc-1c0qb,4-chloro-3-nitrobenzenisothiocyanate,#,benzene,1-chloro-4-isothiocyanato-2-nitro,1-chloranyl-4-isothiocyanato-2-nitro-benzene
IUPAC Name 1-chloro-4-isothiocyanato-2-nitrobenzene
InChI Key ZXGZBHIDSJXKLE-UHFFFAOYSA-N
Molecular Formula C7H3ClN2O2S
15

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