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

• ChemBase ID: 82560
• Molecular Formular: C12H14O3S2
• Molecular Mass: 270.36776
• Monoisotopic Mass: 270.03843631
• SMILES: s1c(c2c(c1C(=O)OCC)CCCC2=O)SC
• Canonical SMILES: CCOC(=O)c1sc(c2c1CCCC2=O)SC
• InChI: InChI=1S/C12H14O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h3-6H2,1-2H3
• InChIKey: BHVLZDJJLSBOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 168279-54-7
• MDL Number: MFCD00085083
• PubChem SID: 162069679
• PubChem CID: 2778748

CALCULATED PROPERTIES

• Acid pKa: 15.69436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.348504
• LogD (pH = 7.4): 3.348504
• Log P: 3.348504
• Molar Refractivity: 69.9093 cm^3
• Polarizability: 26.920938 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant