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

• ChemBase ID: 94070
• Molecular Formular: C8H5FN2OS
• Molecular Mass: 196.2015032
• Monoisotopic Mass: 196.01066201
• SMILES: o1c(nnc1S)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)S
• InChI: InChI=1S/C8H5FN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
• InChIKey: XKMWJXQWLNRDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(4-fluorophenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-Fluoro-phenyl)-[1,3,4]oxadiazole-2-thiol; 5-(4-Fluorophenyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 41421-13-0
• MDL Number: MFCD03197058; MFCD02670392
• PubChem SID: 162080725
• PubChem CID: 674155

CALCULATED PROPERTIES

• Acid pKa: 6.580698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8663188
• LogD (pH = 7.4): 1.1149503
• Log P: 1.8996149
• Molar Refractivity: 59.7847 cm^3
• Polarizability: 18.502855 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Partition Coefficient: 3.53
• Hydrophobicity(logP): 2.292

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%