1,3,4-thiadiazol-2-ol

• ChemBase ID: 60491
• Molecular Formular: C2H2N2OS
• Molecular Mass: 102.11508
• Monoisotopic Mass: 101.98878369
• SMILES: c1(scnn1)O
• Canonical SMILES: Oc1nncs1
• InChI: InChI=1S/C2H2N2OS/c5-2-4-3-1-6-2/h1H,(H,4,5)
• InChIKey: OVZHELCFKSFINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4-thiadiazol-2-ol
• IUPAC Traditional name: 1,3,4-thiadiazol-2-ol
• Synonyms: 1,3,4-Thiadiazol-2-ol

Database IDs

• CAS Number: 84352-66-9
• MDL Number: MFCD18917069
• PubChem SID: 162026232
• PubChem CID: 12816273

CALCULATED PROPERTIES

• Acid pKa: 4.5106964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.71449965
• LogD (pH = 7.4): -1.1559955
• Log P: 0.12897658
• Molar Refractivity: 22.8434 cm^3
• Polarizability: 8.050293 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