1-[4-(methyldimethylidene-λ6-sulfanyl)phenyl]ethan-1-one

• ChemBase ID: 180292
• Molecular Formular: C11H14OS
• Molecular Mass: 194.29326
• Monoisotopic Mass: 194.07653607
• SMILES: S(=C)(=C)(c1ccc(C(=O)C)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=C)(=C)C
• InChI: InChI=1S/C11H14OS/c1-9(12)10-5-7-11(8-6-10)13(2,3)4/h5-8H,2-3H2,1,4H3
• InChIKey: ZHIFURQDTKCQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methyldimethylidene-λ^6-sulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(methyldimethylidene-λ^6-sulfanyl)phenyl]ethanone
• Synonyms: 4-methylsulphonylacetophenone

Database IDs

• CAS Number: 10297-73-1
• PubChem SID: 164236202
• PubChem CID: 66545380

CALCULATED PROPERTIES

• Acid pKa: 16.062992
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8948
• LogD (pH = 7.4): 2.8948
• Log P: 2.8948
• Molar Refractivity: 57.1578 cm^3
• Polarizability: 23.14758 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true