Basic information
- CAS
85716-87-6- Standard SMILES
CCOC(=O)c1c(N=C=S)sc2c1CCCC2- InChIKey
UGKJYSQOLXXTJG-UHFFFAOYSA-N- Molecular formula
- C12H13NO2S2
- Average molar mass
- 267.4 g/mol
- Monoisotopic mass
- 267.03877066
Names & identifiers
- Preferred name
- Ethyl 2-isothiocyanato-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- IUPAC
- ethyl 2-isothiocyanato-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
- English name
- ETHYL 2-ISOTHIOCYANATO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE
- Molecular formula
- C12H13NO2S2
- Molecular weight
- 267.37
Names & synonyms
85716-87-6ethyl 2-isothiocyanato-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylateMFCD03086212ETHYL2-ISOTHIOCYANATO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE2-isothiocyanato-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl esterA841423SCHEMBL3641174DTXSID30381495UGKJYSQOLXXTJG-UHFFFAOYSA-NALBB-003081BBL016906STK436907
Show more names
IVK/1270156ZINC00161819AKOS B019362ART-CHEM-BB B019362Ethyl 2-isothiocyanato-4,5,6,7-tetrahydro-1-benzothiophene-3-carethyl 2-isothiocyanato-4,5,6,7-tetrahydrobenzothiophene-3-carboxylateethyl 2-isothiocyanato-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate2-isothiocyanato-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester2-ISOTHIOCYANATO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
AKOS000310004ethyl 4,5,6,7-tetrahydro-2-isothiocyanatobenzo[b]thiophene-3-carboxylateBenzo[b]thiophene-3-carboxylicacid, 4,5,6,7-tetrahydro-2-isothiocyanato-, ethyl esterVS-05676DB-004724ST50844337EN300-01251H22527
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 341
Physicochemical properties
- Melting point
- 45 °C · 45 °C
- Boiling point
- 178 °C · 178 °C
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers5 total
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
3 records
Compound notes
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