5-benzyl-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 113154
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: o1c(nnc1Cc1ccccc1)S
• Canonical SMILES: Sc1nnc(o1)Cc1ccccc1
• InChI: InChI=1S/C9H8N2OS/c13-9-11-10-8(12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)
• InChIKey: ARGIBMBTIISQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-benzyl-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-Benzyl-[1,3,4]oxadiazole-2-thiol

Database IDs

• CAS Number: 23288-90-6
• MDL Number: MFCD01419412
• PubChem SID: 162097781
• PubChem CID: 1987817

CALCULATED PROPERTIES

• Acid pKa: 6.9295106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6742916
• LogD (pH = 7.4): 1.1380585
• Log P: 1.6895473
• Molar Refractivity: 53.6293 cm^3
• Polarizability: 19.876842 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 3.473
• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%; 95+%