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

• ChemBase ID: 247577
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: n1c(noc1S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)S
• InChI: InChI=1S/C9H8N2OS/c1-6-3-2-4-7(5-6)8-10-9(13)12-11-8/h2-5H,1H3,(H,10,11,13)
• InChIKey: KHOCBBOVTZGQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17259802
• PubChem SID: 164303487
• PubChem CID: 62957739

CALCULATED PROPERTIES

• Acid pKa: 7.1956472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4060578
• LogD (pH = 7.4): 3.023384
• Log P: 3.4144118
• Molar Refractivity: 64.6095 cm^3
• Polarizability: 20.558758 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 3.087

Product Information

• Purity: 95%