5-(4-fluorophenyl)-1,3-oxazole-2-thiol

• ChemBase ID: 252627
• Molecular Formular: C9H6FNOS
• Molecular Mass: 195.2134432
• Monoisotopic Mass: 195.01541304
• SMILES: c1(ncc(o1)c1ccc(cc1)F)S
• Canonical SMILES: Fc1ccc(cc1)c1cnc(o1)S
• InChI: InChI=1S/C9H6FNOS/c10-7-3-1-6(2-4-7)8-5-11-9(13)12-8/h1-5H,(H,11,13)
• InChIKey: DPACSQVMBJOBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1,3-oxazole-2-thiol
• IUPAC Traditional name: 5-(4-fluorophenyl)-1,3-oxazole-2-thiol
• Synonyms: 5-(4-fluorophenyl)-1,3-oxazole-2-thiol

Database IDs

• MDL Number: MFCD08444441
• PubChem SID: 164308537
• PubChem CID: 16227337

CALCULATED PROPERTIES

• Acid pKa: 6.7771196
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.381023
• LogD (pH = 7.4): 1.7502514
• Log P: 2.4025228
• Molar Refractivity: 49.4806 cm^3
• Polarizability: 19.988995 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 3.321

Product Information

• Purity: 95%