1-[(2,5-dimethylphenyl)sulfanyl]-3-(2-fluorophenyl)propan-2-one

• ChemBase ID: 272399
• Molecular Formular: C17H17FOS
• Molecular Mass: 288.3796832
• Monoisotopic Mass: 288.09841438
• SMILES: c1(SCC(=O)Cc2c(F)cccc2)c(ccc(c1)C)C
• Canonical SMILES: O=C(Cc1ccccc1F)CSc1cc(C)ccc1C
• InChI: InChI=1S/C17H17FOS/c1-12-7-8-13(2)17(9-12)20-11-15(19)10-14-5-3-4-6-16(14)18/h3-9H,10-11H2,1-2H3
• InChIKey: VYVNLQUDPJFLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-dimethylphenyl)sulfanyl]-3-(2-fluorophenyl)propan-2-one
• IUPAC Traditional name: 1-[(2,5-dimethylphenyl)sulfanyl]-3-(2-fluorophenyl)propan-2-one
• Synonyms: 1-[(2,5-dimethylphenyl)sulfanyl]-3-(2-fluorophenyl)propan-2-one

Database IDs

• MDL Number: MFCD13804343
• PubChem SID: 164328309
• PubChem CID: 43802501

CALCULATED PROPERTIES

• Acid pKa: 13.10649
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1016226
• LogD (pH = 7.4): 5.1016216
• Log P: 5.1016226
• Molar Refractivity: 83.6209 cm^3
• Polarizability: 31.739326 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.649

Product Information

• Purity: 95%