6-chloro-1,3-benzothiazole-2-thiol

• ChemBase ID: 816160
• Molecular Formular: C7H4ClNS2
• Molecular Mass: 201.69636
• Monoisotopic Mass: 200.94736881
• SMILES: c12sc(nc1ccc(c2)Cl)S
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)S
• InChI: InChI=1S/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: CLHLOHAQAADLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 6-chloro-1,3-benzothiazole-2-thiol
• Synonyms: 6-CHLORO-2-MERCAPTOBENZOTHIAZOLE

Database IDs

• CAS Number: 51618-29-2

CALCULATED PROPERTIES

• Acid pKa: 6.8298235
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4758532
• LogD (pH = 7.4): 2.877956
• Log P: 3.4949737
• Molar Refractivity: 49.4166 cm^3
• Polarizability: 20.559061 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%