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

• ChemBase ID: 116192
• Molecular Formular: C8H5FN2OS
• Molecular Mass: 196.2015032
• Monoisotopic Mass: 196.01066201
• SMILES: c1(oc(nn1)S)c1c(F)cccc1
• Canonical SMILES: Sc1nnc(o1)c1ccccc1F
• InChI: InChI=1S/C8H5FN2OS/c9-6-4-2-1-3-5(6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
• InChIKey: SHXFULJIZLNGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03985187
• PubChem SID: 162101779
• PubChem CID: 2440025

CALCULATED PROPERTIES

• Acid pKa: 6.6372423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8702385
• LogD (pH = 7.4): 1.1529785
• Log P: 1.8996149
• Molar Refractivity: 59.7847 cm^3
• Polarizability: 18.510983 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Partition Coefficient: 3.53
• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%; 95+%