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

• ChemBase ID: 82596
• Molecular Formular: C18H18O3S2
• Molecular Mass: 346.46372
• Monoisotopic Mass: 346.06973644
• SMILES: s1c(c2c(c1C(=O)OCC)CCCC2=O)SCc1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(c2c1CCCC2=O)SCc1ccccc1
• InChI: InChI=1S/C18H18O3S2/c1-2-21-17(20)16-13-9-6-10-14(19)15(13)18(23-16)22-11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
• InChIKey: HHGLCIVVJISXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172516-35-7
• MDL Number: MFCD00085055
• PubChem SID: 162069715
• PubChem CID: 2778810

CALCULATED PROPERTIES

• Acid pKa: 15.681953
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.969199
• LogD (pH = 7.4): 4.969199
• Log P: 4.969199
• Molar Refractivity: 94.5711 cm^3
• Polarizability: 36.47223 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant