2-sulfanyl-1,3-benzothiazole-4-carboxylic acid

• ChemBase ID: 804684
• Molecular Formular: C8H5NO2S2
• Molecular Mass: 211.2608
• Monoisotopic Mass: 210.97617041
• SMILES: c12sc(nc1c(ccc2)C(=O)O)S
• Canonical SMILES: Sc1sc2c(n1)c(ccc2)C(=O)O
• InChI: InChI=1S/C8H5NO2S2/c10-7(11)4-2-1-3-5-6(4)9-8(12)13-5/h1-3H,(H,9,12)(H,10,11)
• InChIKey: ZVTQLSIZQLQWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-1,3-benzothiazole-4-carboxylic acid
• IUPAC Traditional name: 2-sulfanyl-1,3-benzothiazole-4-carboxylic acid
• Synonyms: 2-MERCAPTOBENZOTHIAZOLE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 37525-57-8

CALCULATED PROPERTIES

• Acid pKa: 3.4613543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51452917
• LogD (pH = 7.4): -1.1223793
• Log P: 2.5485117
• Molar Refractivity: 51.868 cm^3
• Polarizability: 21.046627 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%