5-(propan-2-yl)-1,3,4-thiadiazol-2-ol

• ChemBase ID: 71926
• Molecular Formular: C5H8N2OS
• Molecular Mass: 144.19482
• Monoisotopic Mass: 144.03573389
• SMILES: s1c(nnc1O)C(C)C
• Canonical SMILES: CC(c1nnc(s1)O)C
• InChI: InChI=1S/C5H8N2OS/c1-3(2)4-6-7-5(8)9-4/h3H,1-2H3,(H,7,8)
• InChIKey: BHDJAZDRPCNHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,3,4-thiadiazol-2-ol
• IUPAC Traditional name: 5-isopropyl-1,3,4-thiadiazol-2-ol
• Synonyms: 5-Isopropyl-1,3,4-thiadiazol-2-ol

Database IDs

• CAS Number: 84352-67-0
• MDL Number: MFCD19982758
• PubChem SID: 162103796
• PubChem CID: 12816275

CALCULATED PROPERTIES

• Acid pKa: 5.2476254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0845854
• LogD (pH = 7.4): 0.2084134
• Log P: 1.4955634
• Molar Refractivity: 36.4855 cm^3
• Polarizability: 13.391455 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT