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

• ChemBase ID: 116196
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: o1c(nnc1S)c1cc(c(cc1)C)C
• Canonical SMILES: Sc1nnc(o1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C10H10N2OS/c1-6-3-4-8(5-7(6)2)9-11-12-10(14)13-9/h3-5H,1-2H3,(H,12,14)
• InChIKey: ZKMQIPCAKYEHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270850
• PubChem SID: 162101178
• PubChem CID: 2103958

CALCULATED PROPERTIES

• Acid pKa: 7.385484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7783508
• LogD (pH = 7.4): 2.4919183
• Log P: 2.7837558
• Molar Refractivity: 69.6507 cm^3
• Polarizability: 22.321978 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Partition Coefficient: 4.01
• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%; 95+%