1-[3-fluoro-4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 279408
• Molecular Formular: C9H9FOS
• Molecular Mass: 184.2305632
• Monoisotopic Mass: 184.03581413
• SMILES: c1(cc(c(cc1)SC)F)C(=O)C
• Canonical SMILES: CSc1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C9H9FOS/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
• InChIKey: NNTGAWVZMJBMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-fluoro-4-(methylsulfanyl)phenyl]ethanone
• Synonyms: 1-[3-fluoro-4-(methylsulfanyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD12779613
• PubChem SID: 164335318
• PubChem CID: 23442899

CALCULATED PROPERTIES

• Acid pKa: 15.911891
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3018124
• LogD (pH = 7.4): 2.3018124
• Log P: 2.3018124
• Molar Refractivity: 49.4361 cm^3
• Polarizability: 18.62061 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%