1-(4-fluorophenyl)-3-(pyridin-2-ylsulfanyl)propan-1-one

• ChemBase ID: 265715
• Molecular Formular: C14H12FNOS
• Molecular Mass: 261.3145832
• Monoisotopic Mass: 261.06236323
• SMILES: C(=O)(c1ccc(cc1)F)CCSc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCSc1ccccn1
• InChI: InChI=1S/C14H12FNOS/c15-12-6-4-11(5-7-12)13(17)8-10-18-14-3-1-2-9-16-14/h1-7,9H,8,10H2
• InChIKey: YSGTXMVUBVXECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(pyridin-2-ylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(pyridin-2-ylsulfanyl)propan-1-one
• Synonyms: 1-(4-fluorophenyl)-3-(pyridin-2-ylsulfanyl)propan-1-one

Database IDs

• MDL Number: MFCD12059031
• PubChem SID: 164321625
• PubChem CID: 43794052

CALCULATED PROPERTIES

• Acid pKa: 15.785349
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4827502
• LogD (pH = 7.4): 3.4863608
• Log P: 3.486407
• Molar Refractivity: 71.8402 cm^3
• Polarizability: 27.312939 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%