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

• ChemBase ID: 71628
• Molecular Formular: C4H5ClN2S
• Molecular Mass: 148.6139
• Monoisotopic Mass: 147.98619685
• SMILES: s1c(nnc1CC)Cl
• Canonical SMILES: CCc1nnc(s1)Cl
• InChI: InChI=1S/C4H5ClN2S/c1-2-3-6-7-4(5)8-3/h2H2,1H3
• InChIKey: CLUNMUKPUZKTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-ethyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-chloro-5-ethyl-1,3,4-thiadiazole
• Synonyms: 2-Chloro-5-ethyl-1,3,4-thiadiazole

Database IDs

• CAS Number: 71859-81-9
• MDL Number: MFCD17011731
• PubChem SID: 162103917
• PubChem CID: 253146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4859059
• LogD (pH = 7.4): 1.4859068
• Log P: 1.4859068
• Molar Refractivity: 35.4827 cm^3
• Polarizability: 12.968712 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT