ethyl 5-chloro-1,2,3-thiadiazole-4-carboxylate

• ChemBase ID: 811421
• Molecular Formular: C5H5ClN2O2S
• Molecular Mass: 192.6234
• Monoisotopic Mass: 191.97602609
• SMILES: s1nnc(c1Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnsc1Cl
• InChI: InChI=1S/C5H5ClN2O2S/c1-2-10-5(9)3-4(6)11-8-7-3/h2H2,1H3
• InChIKey: HAVYOWGRDJFONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1,2,3-thiadiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1,2,3-thiadiazole-4-carboxylate
• Synonyms: ETHYL 5-CHLORO-1,2,3-THIADIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 6702-95-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8781592
• LogD (pH = 7.4): 1.8781593
• Log P: 1.8781593
• Molar Refractivity: 40.7226 cm^3
• Polarizability: 15.792496 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%