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

• ChemBase ID: 92777
• Molecular Formular: C2BrClN2S
• Molecular Mass: 199.4568
• Monoisotopic Mass: 197.86540869
• SMILES: s1nc(nc1Cl)Br
• Canonical SMILES: Brc1nsc(n1)Cl
• InChI: InChI=1S/C2BrClN2S/c3-1-5-2(4)7-6-1
• InChIKey: CXUWGEWQRCXJDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-1,2,4-thiadiazole
• IUPAC Traditional name: 3-bromo-5-chloro-1,2,4-thiadiazole
• Synonyms: 3-Bromo-5-chloro-1,2,4-thiadiazole

Database IDs

• CAS Number: 37159-60-7
• MDL Number: MFCD00799287
• PubChem SID: 162079475
• PubChem CID: 2725053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3056622
• LogD (pH = 7.4): 2.3056622
• Log P: 2.3056622
• Molar Refractivity: 34.2031 cm^3
• Polarizability: 12.728998 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant