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

• ChemBase ID: 284906
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: o1c(nnc1CCc1ccccc1)S
• Canonical SMILES: Sc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C10H10N2OS/c14-10-12-11-9(13-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14)
• InChIKey: LWFLSIYQAROQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2-phenylethyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2-phenylethyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

Database IDs

• MDL Number: MFCD02947890
• PubChem SID: 180670437
• PubChem CID: 13452878

CALCULATED PROPERTIES

• Acid pKa: 7.108679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1239529
• LogD (pH = 7.4): 1.6941626
• Log P: 2.134116
• Molar Refractivity: 58.2303 cm^3
• Polarizability: 21.64278 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.267

Product Information

• Purity: 95%