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

• ChemBase ID: 234609
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: o1c(nnc1S)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1nnc(o1)S
• InChI: InChI=1S/C10H10N2OS/c1-2-7-3-5-8(6-4-7)9-11-12-10(14)13-9/h3-6H,2H2,1H3,(H,12,14)
• InChIKey: LBSHCIIJUBRAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335186
• PubChem SID: 164290519
• PubChem CID: 2115216

CALCULATED PROPERTIES

• Acid pKa: 7.356376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.709126
• LogD (pH = 7.4): 2.4091465
• Log P: 2.714903
• Molar Refractivity: 69.2105 cm^3
• Polarizability: 22.398932 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%