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CAS 85716-87-6

:

Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-isothiocyanato-, ethyl ester

Description:
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-isothiocyanato-, ethyl ester, identified by CAS number 85716-87-6, is a chemical compound characterized by its unique structure that includes a benzo[b]thiophene core, which is a fused bicyclic aromatic compound. The presence of a carboxylic acid group and an ethyl ester indicates that it has both acidic and ester functionalities, which can influence its reactivity and solubility. The isothiocyanate group contributes to its potential biological activity, as isothiocyanates are known for their roles in various chemical reactions and biological processes. This compound may exhibit properties such as antimicrobial or anticancer activity, typical of many isothiocyanate derivatives. Its tetrahydro configuration suggests it has a saturated ring system, which can affect its physical properties, such as melting point and boiling point. Overall, this compound's unique combination of functional groups and structural features makes it of interest in both synthetic chemistry and potential pharmaceutical applications.
Formula:C12H13NO2S2
InChI:InChI=1/C12H13NO2S2/c1-2-15-12(14)10-8-5-3-4-6-9(8)17-11(10)13-7-16/h2-6H2,1H3
InChI key:InChIKey=UGKJYSQOLXXTJG-UHFFFAOYSA-N
SMILES:C(OCC)(=O)C=1C2=C(SC1N=C=S)CCCC2
Synonyms:
  • Ethyl 4,5,6,7-tetrahydro-2-isothiocyanatobenzo[b]thiophene-3-carboxylate
  • 2-Isothiocyanato-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
  • Ethyl 2-isothiocyanato-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
  • Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-isothiocyanato-, ethyl ester
  • ZINC00161819
  • 2-isothiocyanato-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
  • IVK/1270156
  • Ethyl 2-isothiocyanato-4,5,6,7-tetrahydro-1-benzothiophene-3-car
  • ethyl 2-isothiocyanato-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
  • ETHYL 2-ISOTHIOCYANATO-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE
  • See more synonyms
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