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

• ChemBase ID: 116191
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(oc(nn1)S)c1c(C)cccc1
• Canonical SMILES: Sc1nnc(o1)c1ccccc1C
• InChI: InChI=1S/C9H8N2OS/c1-6-4-2-3-5-7(6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
• InChIKey: HNFIJWNVPWXSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2503-66-4
• MDL Number: MFCD00992514
• PubChem SID: 162100952
• PubChem CID: 774385

CALCULATED PROPERTIES

• Acid pKa: 7.286562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2635584
• LogD (pH = 7.4): 1.929528
• Log P: 2.2703345
• Molar Refractivity: 64.6095 cm^3
• Polarizability: 20.559153 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-182°C; 188 - 190°C
• Partition Coefficient: 3.68
• Hydrophobicity(logP): 1.809

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%