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

• ChemBase ID: 82602
• Molecular Formular: C15H20O3S2
• Molecular Mass: 312.4475
• Monoisotopic Mass: 312.0853865
• SMILES: s1c(c2c(c1C(=O)OCC)CC(CC2=O)(C)C)SCC
• Canonical SMILES: CCOC(=O)c1sc(c2c1CC(C)(C)CC2=O)SCC
• InChI: InChI=1S/C15H20O3S2/c1-5-18-13(17)12-9-7-15(3,4)8-10(16)11(9)14(20-12)19-6-2/h5-8H2,1-4H3
• InChIKey: JDZHCMKRPNLTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172516-43-7
• MDL Number: MFCD00085068
• PubChem SID: 162069721
• PubChem CID: 2778817

CALCULATED PROPERTIES

• Acid pKa: 16.789928
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1886
• LogD (pH = 7.4): 4.1886
• Log P: 4.1886
• Molar Refractivity: 83.7308 cm^3
• Polarizability: 32.420883 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%