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

• ChemBase ID: 82550
• Molecular Formular: C15H20O3S2
• Molecular Mass: 312.4475
• Monoisotopic Mass: 312.0853865
• SMILES: s1c(c2c(c1C(=O)OC)CC(CC2=O)(C)C)SCCC
• Canonical SMILES: CCCSc1sc(c2c1C(=O)CC(C2)(C)C)C(=O)OC
• InChI: InChI=1S/C15H20O3S2/c1-5-6-19-14-11-9(12(20-14)13(17)18-4)7-15(2,3)8-10(11)16/h5-8H2,1-4H3
• InChIKey: JPDCVCSAGCKJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175202-42-3
• MDL Number: MFCD00085122
• PubChem SID: 162069669
• PubChem CID: 2778729

CALCULATED PROPERTIES

• Acid pKa: 16.789783
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.354315
• LogD (pH = 7.4): 4.354315
• Log P: 4.354315
• Molar Refractivity: 83.5062 cm^3
• Polarizability: 32.420937 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%