2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 113133
• Molecular Formular: C9H6N2O4S2
• Molecular Mass: 270.28494
• Monoisotopic Mass: 269.97689868
• SMILES: c1(nc2c(s1)cc([N+](=O)[O-])cc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O4S2/c12-8(13)4-16-9-10-6-2-1-5(11(14)15)3-7(6)17-9/h1-3H,4H2,(H,12,13)
• InChIKey: XRPUEHHQKFLQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(6-Nitro-1,3-benzothiazol-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD00738631
• PubChem SID: 162098021
• PubChem CID: 803943

CALCULATED PROPERTIES

• Acid pKa: 3.26291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31288862
• LogD (pH = 7.4): -0.9014747
• Log P: 2.5325725
• Molar Refractivity: 62.9178 cm^3
• Polarizability: 24.884026 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.39

Product Information

• Purity: 95+%