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

• ChemBase ID: 236868
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1c(noc1S)c1c(C)cccc1
• Canonical SMILES: Sc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C9H8N2OS/c1-6-4-2-3-5-7(6)8-10-9(13)12-11-8/h2-5H,1H3,(H,10,11,13)
• InChIKey: BBANGTRRDIKOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17259793
• PubChem SID: 164292778
• PubChem CID: 62957223

CALCULATED PROPERTIES

• Acid pKa: 7.1962495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4060693
• LogD (pH = 7.4): 3.0237222
• Log P: 3.4144118
• Molar Refractivity: 64.6095 cm^3
• Polarizability: 20.558826 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.787

Product Information

• Purity: 95%