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

• ChemBase ID: 246969
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: o1c(nnc1S)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)c1nnc(o1)S
• InChI: InChI=1S/C10H10N2OS/c1-6-3-7(2)5-8(4-6)9-11-12-10(14)13-9/h3-5H,1-2H3,(H,12,14)
• InChIKey: KJGDENXYYRACQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655373
• PubChem SID: 164302879
• PubChem CID: 4841343

CALCULATED PROPERTIES

• Acid pKa: 7.39327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7784462
• LogD (pH = 7.4): 2.495571
• Log P: 2.7837558
• Molar Refractivity: 69.6507 cm^3
• Polarizability: 22.323027 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%