3-methyl-1-(phenylsulfanyl)butan-2-one

• ChemBase ID: 247881
• Molecular Formular: C11H14OS
• Molecular Mass: 194.29326
• Monoisotopic Mass: 194.07653607
• SMILES: C(=O)(CSc1ccccc1)C(C)C
• Canonical SMILES: CC(C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C11H14OS/c1-9(2)11(12)8-13-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: MZAUOCRPISRSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(phenylsulfanyl)butan-2-one
• IUPAC Traditional name: 3-methyl-1-(phenylsulfanyl)butan-2-one
• Synonyms: 3-methyl-1-(phenylsulfanyl)butan-2-one

Database IDs

• MDL Number: MFCD21105421
• PubChem SID: 164303791
• PubChem CID: 551265

CALCULATED PROPERTIES

• Acid pKa: 18.437698
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.34126
• LogD (pH = 7.4): 3.34126
• Log P: 3.34126
• Molar Refractivity: 57.8016 cm^3
• Polarizability: 22.666193 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.928

Product Information

• Purity: 95%