5-(bromomethyl)-6-chloro-2,1,3-benzothiadiazole

• ChemBase ID: 83146
• Molecular Formular: C7H4BrClN2S
• Molecular Mass: 263.54206
• Monoisotopic Mass: 261.89670882
• SMILES: s1nc2c(n1)cc(c(c2)Cl)CBr
• Canonical SMILES: BrCc1cc2nsnc2cc1Cl
• InChI: InChI=1S/C7H4BrClN2S/c8-3-4-1-6-7(2-5(4)9)11-12-10-6/h1-2H,3H2
• InChIKey: SRDXMTAJHJMAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-6-chloro-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-(bromomethyl)-6-chloro-2,1,3-benzothiadiazole
• Synonyms: 5-(bromomethyl)-6-chloro-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 65858-51-7
• MDL Number: MFCD03086223
• PubChem SID: 162070265
• PubChem CID: 2779704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4936569
• LogD (pH = 7.4): 3.4936569
• Log P: 3.4936569
• Molar Refractivity: 54.1956 cm^3
• Polarizability: 21.322065 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true