5-bromo-1,2,4-thiadiazole

• ChemBase ID: 243219
• Molecular Formular: C2HBrN2S
• Molecular Mass: 165.01174
• Monoisotopic Mass: 163.90438104
• SMILES: n1c(snc1)Br
• Canonical SMILES: Brc1ncns1
• InChI: InChI=1S/C2HBrN2S/c3-2-4-1-5-6-2/h1H
• InChIKey: UBUUGFLYVXDUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 43201-13-4
• MDL Number: MFCD19687255
• PubChem SID: 164299129
• PubChem CID: 20131656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3971117
• LogD (pH = 7.4): 1.3971117
• Log P: 1.3971118
• Molar Refractivity: 28.7045 cm^3
• Polarizability: 10.580383 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.612

Product Information

• Purity: 95%; 95+%; 98%