4-[(4-fluorophenyl)sulfanyl]butan-2-one

• ChemBase ID: 307067
• Molecular Formular: C10H11FOS
• Molecular Mass: 198.2571432
• Monoisotopic Mass: 198.05146419
• SMILES: O=C(CCSc1ccc(F)cc1)C
• Canonical SMILES: CC(=O)CCSc1ccc(cc1)F
• InChI: InChI=1S/C10H11FOS/c1-8(12)6-7-13-10-4-2-9(11)3-5-10/h2-5H,6-7H2,1H3
• InChIKey: OBEQFWIFNCWDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)sulfanyl]butan-2-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)sulfanyl]butan-2-one
• Synonyms: 4-[(4-fluorophenyl)thio]butan-2-one

Database IDs

• CAS Number: 142038-16-2
• MDL Number: MFCD08691520

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6850085
• LogD (pH = 7.4): 2.6850085
• Log P: 2.6850085
• Molar Refractivity: 53.4176 cm^3
• Polarizability: 20.468796 Å^3
• Polar Surface Area: 17.07 Å^2