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

• ChemBase ID: 82553
• Molecular Formular: C17H24O3S2
• Molecular Mass: 340.50066
• Monoisotopic Mass: 340.11668663
• SMILES: s1c(c2c(c1C(=O)OCC)CC(CC2=O)(C)C)SC(CC)C
• Canonical SMILES: CCOC(=O)c1sc(c2c1CC(C)(C)CC2=O)SC(CC)C
• InChI: InChI=1S/C17H24O3S2/c1-6-10(3)21-16-13-11(8-17(4,5)9-12(13)18)14(22-16)15(19)20-7-2/h10H,6-9H2,1-5H3
• InChIKey: AMPIBRMRXUZXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172516-44-8
• MDL Number: MFCD00085060
• PubChem SID: 162069672
• PubChem CID: 2778735

CALCULATED PROPERTIES

• Acid pKa: 16.784698
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0239196
• LogD (pH = 7.4): 5.0239196
• Log P: 5.0239196
• Molar Refractivity: 92.7228 cm^3
• Polarizability: 36.093914 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false