ethyl 1,2,3-thiadiazole-5-carboxylate

• ChemBase ID: 796061
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: s1nncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnns1
• InChI: InChI=1S/C5H6N2O2S/c1-2-9-5(8)4-3-6-7-10-4/h3H,2H2,1H3
• InChIKey: IVZZCUPPIUETNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2,3-thiadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 1,2,3-thiadiazole-5-carboxylate
• Synonyms: 1,2,3-Thiadiazole-5-carboxylic acid, ethyl ester

Database IDs

• CAS Number: 4100-14-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0547076
• LogD (pH = 7.4): 1.0547078
• Log P: 1.0547078
• Molar Refractivity: 36.914 cm^3
• Polarizability: 13.713537 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%