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

• ChemBase ID: 122817
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: c1(oc(nn1)S)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Sc1nnc(o1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N2OS/c19-15-17-16-14(18-15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,17,19)
• InChIKey: YCCKTVQLIQQBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diphenylmethyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(diphenylmethyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-benzhydryl-1,3,4-oxadiazole-2-thiol

Database IDs

• PubChem SID: 162217170
• PubChem CID: 3119329

CALCULATED PROPERTIES

• Acid pKa: 7.152049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3571293
• LogD (pH = 7.4): 2.9517639
• Log P: 3.3663375
• Molar Refractivity: 78.2988 cm^3
• Polarizability: 29.457775 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true