(3,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanone

• ChemBase ID: 284403
• Molecular Formular: C14H10F2OS
• Molecular Mass: 264.2904064
• Monoisotopic Mass: 264.04204238
• SMILES: C(=O)(c1cc(c(cc1)F)F)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H10F2OS/c1-18-11-4-2-3-9(7-11)14(17)10-5-6-12(15)13(16)8-10/h2-8H,1H3
• InChIKey: HGVQDQGTXQKHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanone
• IUPAC Traditional name: (3,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanone
• Synonyms: (3,4-difluorophenyl)[3-(methylsulfanyl)phenyl]methanone

Database IDs

• MDL Number: MFCD20041386
• PubChem SID: 180669934
• PubChem CID: 54595969

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.34622
• LogD (pH = 7.4): 4.34622
• Log P: 4.34622
• Molar Refractivity: 69.8252 cm^3
• Polarizability: 26.187195 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.159

Product Information

• Purity: 95%