2λ4,1,3-benzothiadiazol-5-ol

• ChemBase ID: 120430
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: s1nc2c(n1)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)nsn2
• InChI: InChI=1S/C6H4N2OS/c9-4-1-2-5-6(3-4)8-10-7-5/h1-3,9H
• InChIKey: YEAIESZWIBYJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214783
• PubChem CID: 2771886

CALCULATED PROPERTIES

• Acid pKa: 8.353289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6961226
• LogD (pH = 7.4): 2.6512113
• Log P: 2.6967268
• Molar Refractivity: 42.0557 cm^3
• Polarizability: 14.965014 Å^3
• Polar Surface Area: 44.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true