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

• ChemBase ID: 82558
• Molecular Formular: C15H20O3S2
• Molecular Mass: 312.4475
• Monoisotopic Mass: 312.0853865
• SMILES: s1c(c2c(c1C(=O)OCC)CCCC2=O)SCCCC
• Canonical SMILES: CCCCSc1sc(c2c1C(=O)CCC2)C(=O)OCC
• InChI: InChI=1S/C15H20O3S2/c1-3-5-9-19-15-12-10(7-6-8-11(12)16)13(20-15)14(17)18-4-2/h3-9H2,1-2H3
• InChIKey: HCROBYJGELKPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172516-33-5
• MDL Number: MFCD00085061
• PubChem SID: 162069677
• PubChem CID: 2778745

CALCULATED PROPERTIES

• Acid pKa: 15.689117
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.568625
• LogD (pH = 7.4): 4.568625
• Log P: 4.568625
• Molar Refractivity: 83.8321 cm^3
• Polarizability: 32.42098 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true