ethyl 4-hydroxy-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase ID: 82565
• Molecular Formular: C12H16O3S2
• Molecular Mass: 272.38364
• Monoisotopic Mass: 272.05408637
• SMILES: s1c(c2c(c1C(=O)OCC)CCCC2O)SC
• Canonical SMILES: CCOC(=O)c1sc(c2c1CCCC2O)SC
• InChI: InChI=1S/C12H16O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h8,13H,3-6H2,1-2H3
• InChIKey: RBCWUWDOOSYVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• Synonyms: ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

Database IDs

• CAS Number: 172516-36-8
• MDL Number: MFCD00173756
• PubChem SID: 162069684
• PubChem CID: 2778758

CALCULATED PROPERTIES

• Acid pKa: 13.8685665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2620683
• LogD (pH = 7.4): 3.2620683
• Log P: 3.2620683
• Molar Refractivity: 70.6383 cm^3
• Polarizability: 27.381569 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%