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

• ChemBase ID: 294890
• Molecular Formular: C3H3BrN2S
• Molecular Mass: 179.03832
• Monoisotopic Mass: 177.92003111
• SMILES: Cc1nsc(Br)n1
• Canonical SMILES: Cc1nsc(n1)Br
• InChI: InChI=1S/C3H3BrN2S/c1-2-5-3(4)7-6-2/h1H3
• InChIKey: LRFYFSQFLKUMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54681-68-4
• MDL Number: MFCD11847500
• PubChem SID: 180680421
• PubChem CID: 12919160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8451301
• LogD (pH = 7.4): 1.8451315
• Log P: 1.8451315
• Molar Refractivity: 33.3289 cm^3
• Polarizability: 12.26243 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%