4-nitroso-2λ4,1,3-benzothiadiazol-5-ol

• ChemBase ID: 121748
• Molecular Formular: C6H3N3O2S
• Molecular Mass: 181.17192
• Monoisotopic Mass: 180.99459735
• SMILES: s1nc2c(N=O)c(ccc2n1)O
• Canonical SMILES: Oc1ccc2c(c1N=O)nsn2
• InChI: InChI=1S/C6H3N3O2S/c10-4-2-1-3-5(6(4)7-11)9-12-8-3/h1-2,10H
• InChIKey: DXYKSAUWQLXGEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216101
• PubChem CID: 3735416

CALCULATED PROPERTIES

• Acid pKa: 6.6926126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7477005
• LogD (pH = 7.4): 2.0109487
• Log P: 2.774435
• Molar Refractivity: 47.6291 cm^3
• Polarizability: 16.077782 Å^3
• Polar Surface Area: 74.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true