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

• ChemBase ID: 57723
• Molecular Formular: C8H5ClN2OS
• Molecular Mass: 212.6561
• Monoisotopic Mass: 211.98111147
• SMILES: c1(oc(nn1)S)c1c(Cl)cccc1
• Canonical SMILES: Sc1nnc(o1)c1ccccc1Cl
• InChI: InChI=1S/C8H5ClN2OS/c9-6-4-2-1-3-5(6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
• InChIKey: AKCRXJLXQXIAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23766-27-0
• MDL Number: MFCD00462866
• PubChem SID: 162062486
• PubChem CID: 774382

CALCULATED PROPERTIES

• Acid pKa: 6.6300488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3311086
• LogD (pH = 7.4): 1.6094711
• Log P: 2.3609576
• Molar Refractivity: 64.3731 cm^3
• Polarizability: 20.7087 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.97
• Hydrophobicity(logP): 2.085

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%