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

• ChemBase ID: 815803
• Molecular Formular: C7H4N2O2S2
• Molecular Mass: 212.24886
• Monoisotopic Mass: 211.97141938
• SMILES: c12sc(nc1ccc(c2)[N+](=O)[O-])S
• Canonical SMILES: Sc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)
• InChIKey: QPOZGXKWWKLJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 6-nitro-1,3-benzothiazole-2-thiol
• Synonyms: 2-MERCAPTO-6-NITROBENZOTHIAZOLE

Database IDs

• CAS Number: 4845-58-3

CALCULATED PROPERTIES

• Acid pKa: 6.766904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.808912
• LogD (pH = 7.4): 2.1717756
• Log P: 2.830913
• Molar Refractivity: 50.9323 cm^3
• Polarizability: 20.594275 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%