2-(methylsulfanyl)-1-phenylethan-1-one

• ChemBase ID: 266924
• Molecular Formular: C9H10OS
• Molecular Mass: 166.2401
• Monoisotopic Mass: 166.04523594
• SMILES: C(=O)(c1ccccc1)CSC
• Canonical SMILES: CSCC(=O)c1ccccc1
• InChI: InChI=1S/C9H10OS/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: JFYSSGJLQCEDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(methylsulfanyl)-1-phenylethanone
• Synonyms: 2-(methylsulfanyl)-1-phenylethan-1-one

Database IDs

• MDL Number: MFCD00093868
• PubChem SID: 164322834
• PubChem CID: 220651

CALCULATED PROPERTIES

• Acid pKa: 15.363284
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.144468
• LogD (pH = 7.4): 2.144468
• Log P: 2.144468
• Molar Refractivity: 48.941 cm^3
• Polarizability: 18.972216 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%