1-(4-fluorophenyl)-2-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 254931
• Molecular Formular: C14H11FOS
• Molecular Mass: 246.2999432
• Monoisotopic Mass: 246.05146419
• SMILES: C(=O)(c1ccc(cc1)F)CSc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C14H11FOS/c15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: OAQNFHLYQUKIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(phenylsulfanyl)ethanone
• Synonyms: 1-(4-fluorophenyl)-2-(phenylthio)ethanone

Database IDs

• MDL Number: MFCD03485960
• PubChem SID: 164310841
• PubChem CID: 2368004

CALCULATED PROPERTIES

• Log P: 3.6650534
• Molar Refractivity: 69.0826 cm^3
• Polarizability: 26.348532 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.091287
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6650534
• LogD (pH = 7.4): 3.6650534

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.878

Product Information

• Purity: 95%