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

• ChemBase ID: 290387
• Molecular Formular: C8H6BrNS2
• Molecular Mass: 260.17394
• Monoisotopic Mass: 258.9125032
• SMILES: CSc1nc2ccc(Br)cc2s1
• Canonical SMILES: CSc1nc2c(s1)cc(cc2)Br
• InChI: InChI=1S/C8H6BrNS2/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,1H3
• InChIKey: HTHXCBXPHYBLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 474966-97-7
• PubChem SID: 180675918
• PubChem CID: 17953514

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.194676
• LogD (pH = 7.4): 4.194691
• Log P: 4.1946917
• Molar Refractivity: 56.9837 cm^3
• Polarizability: 23.282635 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%