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

• ChemBase ID: 30233
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: o1c(nnc1S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc(o1)S
• InChI: InChI=1S/C9H8N2OS/c1-6-3-2-4-7(5-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
• InChIKey: ZWFUVAUYXCCMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(3-methylphenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-m-Tolyl-[1,3,4]oxadiazole-2-thiol; 5-(3-methylphenyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 66147-19-1
• MDL Number: MFCD02228636
• PubChem SID: 160993540
• PubChem CID: 846582

CALCULATED PROPERTIES

• Acid pKa: 7.284543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.263527
• LogD (pH = 7.4): 1.9284801
• Log P: 2.2703345
• Molar Refractivity: 64.6095 cm^3
• Polarizability: 20.559013 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Partition Coefficient: 3.72
• Hydrophobicity(logP): 2.109

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%