5-bromo-2-(methylsulfanyl)-1,3-benzothiazole

• ChemBase ID: 290386
• Molecular Formular: C8H6BrNS2
• Molecular Mass: 260.17394
• Monoisotopic Mass: 258.9125032
• SMILES: CSc1nc2cc(Br)ccc2s1
• Canonical SMILES: CSc1nc2c(s1)ccc(c2)Br
• InChI: InChI=1S/C8H6BrNS2/c1-11-8-10-6-4-5(9)2-3-7(6)12-8/h2-4H,1H3
• InChIKey: PSMLEPVOELTZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(methylsulfanyl)-1,3-benzothiazole
• IUPAC Traditional name: 5-bromo-2-(methylsulfanyl)-1,3-benzothiazole
• Synonyms: 5-Bromo-2-(methylthio)benzo[d]thiazole

Database IDs

• CAS Number: 203395-29-3
• PubChem SID: 180675917
• PubChem CID: 2801271

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.19468
• LogD (pH = 7.4): 4.194691
• Log P: 4.1946917
• Molar Refractivity: 56.9837 cm^3
• Polarizability: 23.282427 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%