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

• ChemBase ID: 82549
• Molecular Formular: C14H18O3S2
• Molecular Mass: 298.42092
• Monoisotopic Mass: 298.06973644
• SMILES: s1c(c2c(c1C(=O)OC)CC(CC2=O)(C)C)SCC
• Canonical SMILES: CCSc1sc(c2c1C(=O)CC(C2)(C)C)C(=O)OC
• InChI: InChI=1S/C14H18O3S2/c1-5-18-13-10-8(11(19-13)12(16)17-4)6-14(2,3)7-9(10)15/h5-7H2,1-4H3
• InChIKey: DGCDOLUIZCGQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172516-42-6
• MDL Number: MFCD00085119
• PubChem SID: 162069668
• PubChem CID: 2778728

CALCULATED PROPERTIES

• Acid pKa: 16.790165
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8317924
• LogD (pH = 7.4): 3.8317924
• Log P: 3.8317924
• Molar Refractivity: 78.9822 cm^3
• Polarizability: 30.586342 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true