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

• ChemBase ID: 238175
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1c(noc1S)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1noc(n1)S
• InChI: InChI=1S/C10H10N2OS/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H,11,12,14)
• InChIKey: UXMYOOKUQNYFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17259830
• PubChem SID: 164294085
• PubChem CID: 62955991

CALCULATED PROPERTIES

• Acid pKa: 7.266706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.827547
• LogD (pH = 7.4): 3.4824178
• Log P: 3.834651
• Molar Refractivity: 69.2105 cm^3
• Polarizability: 22.398613 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.616

Product Information

• Purity: 95%