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

• ChemBase ID: 57720
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: o1c(nnc1S)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(o1)S
• InChI: InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-11-9(13)12-8/h2-5H,1H3,(H,11,13)
• InChIKey: RCICTPARDQGART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(4-methylphenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-Methylphenyl)-1,3,4-oxadiazole-2-thiol; 5-p-Tolyl-1,3,4-oxadiazole-2-thiol; 5-(4-Methylphenyl)-1,3,4-oxadiazole-2-thiol; 5-苯基-1,3,4-噁二唑-2-硫醇

Database IDs

• CAS Number: 31130-15-1
• MDL Number: MFCD02816988; MFCD01067387
• PubChem SID: 24878948; 162062483
• PubChem CID: 749969

CALCULATED PROPERTIES

• Acid pKa: 7.2767973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2634056
• LogD (pH = 7.4): 1.9244426
• Log P: 2.2703345
• Molar Refractivity: 64.6095 cm^3
• Polarizability: 20.558039 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-218 °C(lit.); 266 - 268°C
• Hydrophobicity(logP): 2.109

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H8N2OS

DETAILS

Sigma Aldrich - 548952

Packaging
5 g in glass bottle