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

• ChemBase ID: 287812
• Molecular Formular: C7H4N2O2S2
• Molecular Mass: 212.24886
• Monoisotopic Mass: 211.97141938
• SMILES: Sc1nc2cc([N+](=O)[O-])ccc2s1
• Canonical SMILES: Sc1sc2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2S2/c10-9(11)4-1-2-6-5(3-4)8-7(12)13-6/h1-3H,(H,8,12)
• InChIKey: NFZDOFMXGCPMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 5-nitro-1,3-benzothiazole-2-thiol
• Synonyms: 5-Nitrobenzothiazole-2-thiol; 5-NITRO-2-BENZOTHIAZOLETHIOL

Database IDs

• CAS Number: 58759-63-0
• PubChem SID: 180673343
• PubChem CID: 4995376

CALCULATED PROPERTIES

• Acid pKa: 6.835674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8120627
• LogD (pH = 7.4): 2.2177885
• Log P: 2.830913
• Molar Refractivity: 50.9323 cm^3
• Polarizability: 20.589874 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%