1,2,3-benzothiadiazole-7-carbothioic S-acid

• ChemBase ID: 125614
• Molecular Formular: C7H4N2OS2
• Molecular Mass: 196.24946
• Monoisotopic Mass: 195.97650476
• SMILES: SC(=O)c1cccc2nnsc12
• Canonical SMILES: SC(=O)c1cccc2c1snn2
• InChI: InChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)
• InChIKey: CGIHPACLZJDCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-benzothiadiazole-7-carbothioic S-acid
• IUPAC Systematic name: 1,2,3-Benzothiadiazole-7-carbothioic S-acid
• IUPAC Traditional name: acibenzolar
• Synonyms: Acibenzolar

Database IDs

• CAS Number: 126448-41-7
• PubChem SID: 162219964
• PubChem CID: 10171321
• Chemspider ID: 8346826
• Wikipedia Title: Acibenzolar

CALCULATED PROPERTIES

• Acid pKa: 1.2259735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0718294
• LogD (pH = 7.4): 1.0715357
• Log P: 2.2145138
• Molar Refractivity: 49.8883 cm^3
• Polarizability: 19.794266 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true