4-bromo-6-chloro-2-(methylsulfanyl)-1,3-benzothiazole

• ChemBase ID: 290383
• Molecular Formular: C8H5BrClNS2
• Molecular Mass: 294.619
• Monoisotopic Mass: 292.87353085
• SMILES: CSc1nc2c(Br)cc(Cl)cc2s1
• Canonical SMILES: CSc1sc2c(n1)c(Br)cc(c2)Cl
• InChI: InChI=1S/C8H5BrClNS2/c1-12-8-11-7-5(9)2-4(10)3-6(7)13-8/h2-3H,1H3
• InChIKey: MOSAQWDATOOVIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-chloro-2-(methylsulfanyl)-1,3-benzothiazole
• IUPAC Traditional name: 4-bromo-6-chloro-2-(methylsulfanyl)-1,3-benzothiazole
• Synonyms: 4-Bromo-6-chloro-2-(methylthio)benzo[d]thiazole

Database IDs

• CAS Number: 1226808-55-4
• PubChem SID: 180675914
• PubChem CID: 53216879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.798733
• LogD (pH = 7.4): 4.798736
• Log P: 4.798736
• Molar Refractivity: 61.7885 cm^3
• Polarizability: 25.24486 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%