2λ4,1,3-benzothiadiazol-4-ol

• ChemBase ID: 121745
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: s1nc2c(n1)cccc2O
• Canonical SMILES: Oc1cccc2c1nsn2
• InChI: InChI=1S/C6H4N2OS/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3,9H
• InChIKey: HYQIDLQSPAWDSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^4,1,3-benzothiadiazol-4-ol
• IUPAC Traditional name: 2λ^4,1,3-benzothiadiazol-4-ol
• Synonyms: benzo[c][1,2,5]thiadiazol-4-ol

Database IDs

• PubChem SID: 162216098
• PubChem CID: 4914673

CALCULATED PROPERTIES

• Acid pKa: 7.275481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.689565
• LogD (pH = 7.4): 2.3337665
• Log P: 2.6967268
• Molar Refractivity: 42.0557 cm^3
• Polarizability: 14.968698 Å^3
• Polar Surface Area: 44.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true