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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

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
2

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
3

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
4

tert-Butyl isothiocyanate, 97%

CAS: 590-42-1 Molecular Formula: C5H9NS Molecular Weight (g/mol): 115.19 MDL Number: MFCD00004816 InChI Key: ZFWFRTVIIMTOLY-UHFFFAOYSA-N Synonym: tert-butyl isothiocyanate,t-butyl isothiocyanate,propane, 2-isothiocyanato-2-methyl,tert-butylisothiocyanate,tert.-butyl isothiocyanate,2-isothiocyanato-2-methyl-propane,tert butyl isothiocyanate,tert-butyliso thiocyanate,butyl isothiocyanate, tert,t-butylisothiocyanate PubChem CID: 11544 IUPAC Name: 2-isothiocyanato-2-methylpropane SMILES: CC(C)(C)N=C=S

PubChem CID 11544
CAS 590-42-1
Molecular Weight (g/mol) 115.19
MDL Number MFCD00004816
SMILES CC(C)(C)N=C=S
Synonym tert-butyl isothiocyanate,t-butyl isothiocyanate,propane, 2-isothiocyanato-2-methyl,tert-butylisothiocyanate,tert.-butyl isothiocyanate,2-isothiocyanato-2-methyl-propane,tert butyl isothiocyanate,tert-butyliso thiocyanate,butyl isothiocyanate, tert,t-butylisothiocyanate
IUPAC Name 2-isothiocyanato-2-methylpropane
InChI Key ZFWFRTVIIMTOLY-UHFFFAOYSA-N
Molecular Formula C5H9NS
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

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
7

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
8

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

1,4-Butane diisothiocyanate, 98%

CAS: 4430-51-7 Molecular Formula: C6H8N2S2 Molecular Weight (g/mol): 172.264 MDL Number: MFCD00041136 InChI Key: RRSISCMPUAGVJN-UHFFFAOYSA-N Synonym: 1,4-butane diisothiocyanate,butane, 1,4-diisothiocyanato,tetramethylene diisothiocyanate,# PubChem CID: 138238 IUPAC Name: 1,4-diisothiocyanatobutane SMILES: C(CCN=C=S)CN=C=S

PubChem CID 138238
CAS 4430-51-7
Molecular Weight (g/mol) 172.264
MDL Number MFCD00041136
SMILES C(CCN=C=S)CN=C=S
Synonym 1,4-butane diisothiocyanate,butane, 1,4-diisothiocyanato,tetramethylene diisothiocyanate,#
IUPAC Name 1,4-diisothiocyanatobutane
InChI Key RRSISCMPUAGVJN-UHFFFAOYSA-N
Molecular Formula C6H8N2S2
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

2,5-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
13

1-Propyl isothiocyanate, 97%

CAS: 628-30-8 Molecular Formula: C4H7NS Molecular Weight (g/mol): 101.167 MDL Number: MFCD00004823 InChI Key: KKASGUHLXWAKEZ-UHFFFAOYSA-N Synonym: propyl isothiocyanate,propylisothiocyanate,propane, 1-isothiocyanato,n-propyl isothiocyanate,isothiocyanic acid propyl ester,isothiocyanic acid, propyl ester,isothiocyanic acid n-propyl ester,1-propyl isothiocyanate,propanisothiocyanate,1-isothiocyanatopropan PubChem CID: 69403 IUPAC Name: 1-isothiocyanatopropane SMILES: CCCN=C=S

PubChem CID 69403
CAS 628-30-8
Molecular Weight (g/mol) 101.167
MDL Number MFCD00004823
SMILES CCCN=C=S
Synonym propyl isothiocyanate,propylisothiocyanate,propane, 1-isothiocyanato,n-propyl isothiocyanate,isothiocyanic acid propyl ester,isothiocyanic acid, propyl ester,isothiocyanic acid n-propyl ester,1-propyl isothiocyanate,propanisothiocyanate,1-isothiocyanatopropan
IUPAC Name 1-isothiocyanatopropane
InChI Key KKASGUHLXWAKEZ-UHFFFAOYSA-N
Molecular Formula C4H7NS
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-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