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

• ChemBase ID: 231952
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: o1c(nnc1CC(c1ccccc1)C)S
• Canonical SMILES: Sc1nnc(o1)CC(c1ccccc1)C
• InChI: InChI=1S/C11H12N2OS/c1-8(9-5-3-2-4-6-9)7-10-12-13-11(15)14-10/h2-6,8H,7H2,1H3,(H,13,15)
• InChIKey: NYRWGKXSCPJOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylpropyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2-phenylpropyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2-Phenyl-propyl)-[1,3,4]oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD03986063
• PubChem SID: 164287862
• PubChem CID: 3772452

CALCULATED PROPERTIES

• Acid pKa: 7.190183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4126928
• LogD (pH = 7.4): 2.028262
• Log P: 2.421135
• Molar Refractivity: 62.7789 cm^3
• Polarizability: 23.480942 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%