1,2,5-thiadiazol-3-ol

• ChemBase ID: 232760
• Molecular Formular: C2H2N2OS
• Molecular Mass: 102.11508
• Monoisotopic Mass: 101.98878369
• SMILES: n1sncc1O
• Canonical SMILES: Oc1cnsn1
• InChI: InChI=1S/C2H2N2OS/c5-2-1-3-6-4-2/h1H,(H,4,5)
• InChIKey: MUHCEAIVGKVBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5728-07-4
• MDL Number: MFCD00499502
• PubChem SID: 164288670
• PubChem CID: 4340508

CALCULATED PROPERTIES

• Acid pKa: 5.5031796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36534372
• LogD (pH = 7.4): -0.61225903
• Log P: 0.64658964
• Molar Refractivity: 23.1286 cm^3
• Polarizability: 8.054388 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.24

Product Information

• Purity: 95%