1,2,5-thiadiazole-3-carboxylic acid

• ChemBase ID: 258893
• Molecular Formular: C3H2N2O2S
• Molecular Mass: 130.12518
• Monoisotopic Mass: 129.98369831
• SMILES: c1(nsnc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnsn1
• InChI: InChI=1S/C3H2N2O2S/c6-3(7)2-1-4-8-5-2/h1H,(H,6,7)
• InChIKey: GFTBMBHVZZFGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-thiadiazole-3-carboxylic acid
• IUPAC Traditional name: 1,2,5-thiadiazole-3-carboxylic acid
• Synonyms: 1,2,5-thiadiazole-3-carboxylic acid

Database IDs

• CAS Number: 13368-86-0
• MDL Number: MFCD01334979
• PubChem SID: 164314803
• PubChem CID: 1398314

CALCULATED PROPERTIES

• Acid pKa: 3.0194495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.045724
• LogD (pH = 7.4): -3.0731115
• Log P: 0.3991307
• Molar Refractivity: 27.7184 cm^3
• Polarizability: 9.909705 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.906

Product Information

• Purity: 95%; 98%