5-chloro-1,2,4-thiadiazole

• ChemBase ID: 67411
• Molecular Formular: C2HClN2S
• Molecular Mass: 120.56074
• Monoisotopic Mass: 119.95489672
• SMILES: s1ncnc1Cl
• Canonical SMILES: Clc1ncns1
• InChI: InChI=1S/C2HClN2S/c3-2-4-1-5-6-2/h1H
• InChIKey: RZKVGQCJNANFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38362-15-1
• MDL Number: MFCD09743974
• PubChem SID: 162033146
• PubChem CID: 548032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2470586
• LogD (pH = 7.4): 1.2470589
• Log P: 1.2470589
• Molar Refractivity: 26.1056 cm^3
• Polarizability: 9.449482 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%