ethyl 1,2,3-thiadiazole-4-carboxylate

• ChemBase ID: 85920
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: n1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csnn1
• InChI: InChI=1S/C5H6N2O2S/c1-2-9-5(8)4-3-10-7-6-4/h3H,2H2,1H3
• InChIKey: FBUHTNOJXVICFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2,3-thiadiazole-4-carboxylate
• IUPAC Traditional name: ethyl 1,2,3-thiadiazole-4-carboxylate
• Synonyms: ethyl 1,2,3-thiadiazole-4-carboxylate

Database IDs

• CAS Number: 3989-36-4
• MDL Number: MFCD00052100
• PubChem SID: 162073036
• PubChem CID: 254337

CALCULATED PROPERTIES

• Acid pKa: 19.955355
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1081185
• LogD (pH = 7.4): 1.1081187
• Log P: 1.1081187
• Molar Refractivity: 36.7579 cm^3
• Polarizability: 13.708172 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true