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

• ChemBase ID: 114648
• Molecular Formular: C3H2N2O2S
• Molecular Mass: 130.12518
• Monoisotopic Mass: 129.98369831
• SMILES: c1(snnc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnns1
• InChI: InChI=1S/C3H2N2O2S/c6-3(7)2-1-4-5-8-2/h1H,(H,6,7)
• InChIKey: BXCZJWHJYRELHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-thiadiazole-5-carboxylic acid
• IUPAC Traditional name: 1,2,3-thiadiazole-5-carboxylic acid
• Synonyms: [1,2,3]Thiadiazole-5-carboxylic acid; 1,2,3-thiadiazole-5-carboxylic acid

Database IDs

• CAS Number: 4833-09-4
• MDL Number: MFCD00955540
• PubChem SID: 162101237
• PubChem CID: 5152322

CALCULATED PROPERTIES

• Acid pKa: 3.0320878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.081367
• LogD (pH = 7.4): -3.1186688
• Log P: 0.35200575
• Molar Refractivity: 27.3963 cm^3
• Polarizability: 9.903068 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Partition Coefficient: 0.466
• Hydrophobicity(logP): -0.083

Product Information

• Purity: 95%; 95+%