4-ethyl-1,2,3-thiadiazole-5-carbonyl chloride

• ChemBase ID: 19016
• Molecular Formular: C5H5ClN2OS
• Molecular Mass: 176.624
• Monoisotopic Mass: 175.98111147
• SMILES: c1(c(nns1)CC)C(=O)Cl
• Canonical SMILES: CCc1nnsc1C(=O)Cl
• InChI: InChI=1S/C5H5ClN2OS/c1-2-3-4(5(6)9)10-8-7-3/h2H2,1H3
• InChIKey: LDFUVWIMAFQDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1,2,3-thiadiazole-5-carbonyl chloride
• IUPAC Traditional name: 4-ethyl-1,2,3-thiadiazole-5-carbonyl chloride
• Synonyms: 4-Ethyl-[1,2,3]thiadiazole-5-carbonyl chloride

Database IDs

• MDL Number: MFCD08445752
• PubChem SID: 160982323
• PubChem CID: 18524959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7172413
• LogD (pH = 7.4): 1.7172414
• Log P: 1.7172414
• Molar Refractivity: 40.4732 cm^3
• Polarizability: 14.83387 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false