1-chloro-6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one

• ChemBase ID: 82685
• Molecular Formular: C11H13ClOS2
• Molecular Mass: 260.80332
• Monoisotopic Mass: 260.00963472
• SMILES: s1c(c2c(c1Cl)CC(CC2=O)(C)C)SC
• Canonical SMILES: CSc1sc(c2c1C(=O)CC(C2)(C)C)Cl
• InChI: InChI=1S/C11H13ClOS2/c1-11(2)4-6-8(7(13)5-11)10(14-3)15-9(6)12/h4-5H2,1-3H3
• InChIKey: BXLYJKVZYWNDKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6,6-dimethyl-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-4-one
• IUPAC Traditional name: 1-chloro-6,6-dimethyl-3-(methylsulfanyl)-5,7-dihydro-2-benzothiophen-4-one
• Synonyms: 1-chloro-6,6-dimethyl-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one

Database IDs

• CAS Number: 175202-90-1
• MDL Number: MFCD00108830
• PubChem SID: 162069804
• PubChem CID: 2778947

CALCULATED PROPERTIES

• Acid pKa: 16.888765
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.212887
• LogD (pH = 7.4): 4.212887
• Log P: 4.212887
• Molar Refractivity: 66.3397 cm^3
• Polarizability: 26.221556 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true