3-bromo-1,2,5-thiadiazole

• ChemBase ID: 802851
• Molecular Formular: C2HBrN2S
• Molecular Mass: 165.01174
• Monoisotopic Mass: 163.90438104
• SMILES: s1nc(cn1)Br
• Canonical SMILES: Brc1cnsn1
• InChI: InChI=1S/C2HBrN2S/c3-2-1-4-6-5-2/h1H
• InChIKey: PDUOISXIWSGDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,2,5-thiadiazole
• IUPAC Traditional name: 3-bromo-1,2,5-thiadiazole
• Synonyms: 3-BROMO-1,2,5-THIADIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.329972
• LogD (pH = 7.4): 1.3299721
• Log P: 1.3299721
• Molar Refractivity: 29.2992 cm^3
• Polarizability: 10.5648155 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%