5-(propan-2-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 252532
• Molecular Formular: C5H8N2OS
• Molecular Mass: 144.19482
• Monoisotopic Mass: 144.03573389
• SMILES: o1c(nnc1S)C(C)C
• Canonical SMILES: CC(c1nnc(o1)S)C
• InChI: InChI=1S/C5H8N2OS/c1-3(2)4-6-7-5(9)8-4/h3H,1-2H3,(H,7,9)
• InChIKey: QJMUBNJXCDAJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06803595
• PubChem SID: 164308442
• PubChem CID: 16227271

CALCULATED PROPERTIES

• Acid pKa: 6.7192974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0742601
• LogD (pH = 7.4): 0.407506
• Log P: 1.0987296
• Molar Refractivity: 38.1088 cm^3
• Polarizability: 14.00928 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.248

Product Information

• Purity: 95%