5-methyl-1,3,4-thiadiazol-2-ol

• ChemBase ID: 60488
• Molecular Formular: C3H4N2OS
• Molecular Mass: 116.14166
• Monoisotopic Mass: 116.00443376
• SMILES: s1c(nnc1C)O
• Canonical SMILES: Cc1nnc(s1)O
• InChI: InChI=1S/C3H4N2OS/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)
• InChIKey: FGLWYEULLSTVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3,4-thiadiazol-2-ol
• IUPAC Traditional name: 5-methyl-1,3,4-thiadiazol-2-ol
• Synonyms: 5-Methyl-1,3,4-thiadiazol-2-ol

Database IDs

• CAS Number: 84352-65-8
• MDL Number: MFCD18917076
• PubChem SID: 162026229
• PubChem CID: 12816274

CALCULATED PROPERTIES

• Acid pKa: 5.3466873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10495857
• LogD (pH = 7.4): -1.0267849
• Log P: 0.2520413
• Molar Refractivity: 27.2841 cm^3
• Polarizability: 9.771817 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false