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

• ChemBase ID: 82562
• Molecular Formular: C13H16O2S2
• Molecular Mass: 268.39494
• Monoisotopic Mass: 268.05917175
• SMILES: s1c(c2c(c1C(=O)C)CC(CC2=O)(C)C)SC
• Canonical SMILES: CSc1sc(c2c1C(=O)CC(C2)(C)C)C(=O)C
• InChI: InChI=1S/C13H16O2S2/c1-7(14)11-8-5-13(2,3)6-9(15)10(8)12(16-4)17-11/h5-6H2,1-4H3
• InChIKey: KQKPDZSWAQSYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175202-49-0
• MDL Number: MFCD00084861
• PubChem SID: 162069681
• PubChem CID: 2778752

CALCULATED PROPERTIES

• Acid pKa: 14.750355
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.132933
• LogD (pH = 7.4): 3.132933
• Log P: 3.132933
• Molar Refractivity: 72.5619 cm^3
• Polarizability: 28.033693 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%