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

• ChemBase ID: 82552
• Molecular Formular: C16H22O3S2
• Molecular Mass: 326.47408
• Monoisotopic Mass: 326.10103656
• SMILES: s1c(c2c(c1C(=O)OCC)CC(CC2=O)(C)C)SC(C)C
• Canonical SMILES: CCOC(=O)c1sc(c2c1CC(C)(C)CC2=O)SC(C)C
• InChI: InChI=1S/C16H22O3S2/c1-6-19-14(18)13-10-7-16(4,5)8-11(17)12(10)15(21-13)20-9(2)3/h9H,6-8H2,1-5H3
• InChIKey: MKYKSCSPJSZFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175202-44-5
• MDL Number: MFCD00085069
• PubChem SID: 162069671
• PubChem CID: 2778733

CALCULATED PROPERTIES

• Acid pKa: 16.78508
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.501397
• LogD (pH = 7.4): 4.501397
• Log P: 4.501397
• Molar Refractivity: 88.1988 cm^3
• Polarizability: 34.25717 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true