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

• ChemBase ID: 82598
• Molecular Formular: C14H18O3S2
• Molecular Mass: 298.42092
• Monoisotopic Mass: 298.06973644
• SMILES: s1c(c2c(c1C(=O)OCC)CCCC2=O)SCCC
• Canonical SMILES: CCCSc1sc(c2c1C(=O)CCC2)C(=O)OCC
• InChI: InChI=1S/C14H18O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3-8H2,1-2H3
• InChIKey: LVWYWXLMDBCCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172516-30-2
• MDL Number: MFCD00085085
• PubChem SID: 162069717
• PubChem CID: 2778813

CALCULATED PROPERTIES

• Acid pKa: 15.689131
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1240563
• LogD (pH = 7.4): 4.1240563
• Log P: 4.1240563
• Molar Refractivity: 79.2311 cm^3
• Polarizability: 30.586435 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true