5-bromo-1,3-benzothiazole-2-thiol

• ChemBase ID: 289501
• Molecular Formular: C7H4BrNS2
• Molecular Mass: 246.14736
• Monoisotopic Mass: 244.89685313
• SMILES: Sc1nc2cc(Br)ccc2s1
• Canonical SMILES: Brc1ccc2c(c1)nc(s2)S
• InChI: InChI=1S/C7H4BrNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
• InChIKey: OKHQGCOLOHTELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 5-bromo-1,3-benzothiazole-2-thiol
• Synonyms: 5-Bromo-2-mercaptobenzothiazole

Database IDs

• CAS Number: 71216-20-1
• MDL Number: MFCD08460052
• PubChem SID: 180675032
• PubChem CID: 4408260

CALCULATED PROPERTIES

• Acid pKa: 6.862343
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6419144
• LogD (pH = 7.4): 3.064235
• Log P: 3.6596816
• Molar Refractivity: 52.2346 cm^3
• Polarizability: 21.457188 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%