1-{3-fluoro-4-[(4-methylphenyl)sulfanyl]phenyl}ethan-1-one

• ChemBase ID: 58037
• Molecular Formular: C15H13FOS
• Molecular Mass: 260.3265232
• Monoisotopic Mass: 260.06711426
• SMILES: c1(c(cc(C(=O)C)cc1)F)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C15H13FOS/c1-10-3-6-13(7-4-10)18-15-8-5-12(11(2)17)9-14(15)16/h3-9H,1-2H3
• InChIKey: DRDBPTHFDSAQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-fluoro-4-[(4-methylphenyl)sulfanyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-fluoro-4-[(4-methylphenyl)sulfanyl]phenyl}ethanone
• Synonyms: 1-{3-Fluoro-4-[(4-methylphenyl)thio]-phenyl}ethanone

Database IDs

• MDL Number: MFCD11521810
• PubChem SID: 162062800
• PubChem CID: 28887871

CALCULATED PROPERTIES

• Acid pKa: 15.866317
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3757663
• LogD (pH = 7.4): 4.3757663
• Log P: 4.3757663
• Molar Refractivity: 74.4025 cm^3
• Polarizability: 28.107958 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false