ethyl 3-(benzylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase ID: 82556
• Molecular Formular: C20H22O3S2
• Molecular Mass: 374.51688
• Monoisotopic Mass: 374.10103656
• SMILES: s1c(c2c(c1C(=O)OCC)CC(CC2=O)(C)C)SCc1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(c2c1CC(C)(C)CC2=O)SCc1ccccc1
• InChI: InChI=1S/C20H22O3S2/c1-4-23-18(22)17-14-10-20(2,3)11-15(21)16(14)19(25-17)24-12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
• InChIKey: XFYSUPHMJSFOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(benzylsulfanyl)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• IUPAC Traditional name: ethyl 3-(benzylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
• Synonyms: ethyl 3-(benzylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

Database IDs

• CAS Number: 172516-45-9
• MDL Number: MFCD00085054
• PubChem SID: 162069675
• PubChem CID: 2778741

CALCULATED PROPERTIES

• Acid pKa: 16.78237
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5562654
• LogD (pH = 7.4): 5.5562654
• Log P: 5.5562654
• Molar Refractivity: 103.5948 cm^3
• Polarizability: 40.150406 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false