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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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Percent Purity 
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Physical Form 
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Molecular Weight (g/mol)

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Percent Purity

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Boiling Point

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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

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
3

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
4

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
5

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
6

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
7

1-Hexyl isothiocyanate, 97%

CAS: 4404-45-9 Molecular Formula: C7H13NS Molecular Weight (g/mol): 143.248 MDL Number: MFCD00014445 InChI Key: WXYAXKKXIGHXDS-UHFFFAOYSA-N Synonym: hexyl isothiocyanate,n-hexyl isothiocyanate,hexane, 1-isothiocyanato,1-hexyl isothiocyanate,hexylisothiocyanate,isothiocyanic acid, hexyl ester,unii-2s7c3ga0z5,1-hexylisothiocyanate,1-isothiocyanato-hexane,hexanisothiocyanate PubChem CID: 78120 IUPAC Name: 1-isothiocyanatohexane SMILES: CCCCCCN=C=S

PubChem CID 78120
CAS 4404-45-9
Molecular Weight (g/mol) 143.248
MDL Number MFCD00014445
SMILES CCCCCCN=C=S
Synonym hexyl isothiocyanate,n-hexyl isothiocyanate,hexane, 1-isothiocyanato,1-hexyl isothiocyanate,hexylisothiocyanate,isothiocyanic acid, hexyl ester,unii-2s7c3ga0z5,1-hexylisothiocyanate,1-isothiocyanato-hexane,hexanisothiocyanate
IUPAC Name 1-isothiocyanatohexane
InChI Key WXYAXKKXIGHXDS-UHFFFAOYSA-N
Molecular Formula C7H13NS
9

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
10

4-Ethylphenyl isothiocyanate, 97%, Thermo Scientific Chemicals

CAS: 18856-63-8 Molecular Formula: C9H9NS Molecular Weight (g/mol): 163.24 MDL Number: MFCD00041101 InChI Key: XXLWCGRHJFEMQH-UHFFFAOYSA-N Synonym: 4-ethylphenyl isothiocyanate,1-ethyl-4-isothiocyanato-benzene,benzene,1-ethyl-4-isothiocyanato,4-ethylbenzenisothiocyanate,acmc-20amit,2-p-isothio-cyanatophenyl ethane,# PubChem CID: 140438 IUPAC Name: 1-ethyl-4-isothiocyanatobenzene SMILES: CCC1=CC=C(C=C1)N=C=S

PubChem CID 140438
CAS 18856-63-8
Molecular Weight (g/mol) 163.24
MDL Number MFCD00041101
SMILES CCC1=CC=C(C=C1)N=C=S
Synonym 4-ethylphenyl isothiocyanate,1-ethyl-4-isothiocyanato-benzene,benzene,1-ethyl-4-isothiocyanato,4-ethylbenzenisothiocyanate,acmc-20amit,2-p-isothio-cyanatophenyl ethane,#
IUPAC Name 1-ethyl-4-isothiocyanatobenzene
InChI Key XXLWCGRHJFEMQH-UHFFFAOYSA-N
Molecular Formula C9H9NS
11

2,3-Dichlorophenyl isothiocyanate 97%, Thermo Scientific™

CAS: 6590-97-2 Molecular Formula: C7H3Cl2NS Molecular Weight (g/mol): 204.07 MDL Number: MFCD00041048 InChI Key: RQZIODPVCCTBAQ-UHFFFAOYSA-N PubChem CID: 2796281 IUPAC Name: 1,2-dichloro-3-isothiocyanatobenzene SMILES: ClC1=CC=CC(N=C=S)=C1Cl

PubChem CID 2796281
CAS 6590-97-2
Molecular Weight (g/mol) 204.07
MDL Number MFCD00041048
SMILES ClC1=CC=CC(N=C=S)=C1Cl
IUPAC Name 1,2-dichloro-3-isothiocyanatobenzene
InChI Key RQZIODPVCCTBAQ-UHFFFAOYSA-N
Molecular Formula C7H3Cl2NS
12

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
14

3-Methoxypropyl isothiocyanate, 97%, Thermo Scientific™

CAS: 17702-11-3 Molecular Formula: C5H9NOS Molecular Weight (g/mol): 131.193 MDL Number: MFCD00022063 InChI Key: UKVFWFDXYBLOLU-UHFFFAOYSA-N Synonym: 3-methoxypropyl isothiocyanate,3-methoxypropylisothiocyanate,1-isothiocyanato-3-methoxy-propane,propane,1-isothiocyanato-3-methoxy,propane, 1-isothiocyanato-3-methoxy,3-methoxypropanisothiocyanate,acmc-1bu13,3-methoxy-n-propyl isothiocyanate,3-methoxpropyl isothiocyanate,# PubChem CID: 140274 IUPAC Name: 1-isothiocyanato-3-methoxypropane SMILES: COCCCN=C=S

PubChem CID 140274
CAS 17702-11-3
Molecular Weight (g/mol) 131.193
MDL Number MFCD00022063
SMILES COCCCN=C=S
Synonym 3-methoxypropyl isothiocyanate,3-methoxypropylisothiocyanate,1-isothiocyanato-3-methoxy-propane,propane,1-isothiocyanato-3-methoxy,propane, 1-isothiocyanato-3-methoxy,3-methoxypropanisothiocyanate,acmc-1bu13,3-methoxy-n-propyl isothiocyanate,3-methoxpropyl isothiocyanate,#
IUPAC Name 1-isothiocyanato-3-methoxypropane
InChI Key UKVFWFDXYBLOLU-UHFFFAOYSA-N
Molecular Formula C5H9NOS
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