1,3-dihydro-2λ6,1,3-benzothiadiazole-2,2-dione

• ChemBase ID: 255154
• Molecular Formular: C6H6N2O2S
• Molecular Mass: 170.18904
• Monoisotopic Mass: 170.01499844
• SMILES: S1(=O)(=O)Nc2c(N1)cccc2
• Canonical SMILES: O=S1(=O)Nc2c(N1)cccc2
• InChI: InChI=1S/C6H6N2O2S/c9-11(10)7-5-3-1-2-4-6(5)8-11/h1-4,7-8H
• InChIKey: AUAGRMVWKUSEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydro-2λ^6,1,3-benzothiadiazole-2,2-dione
• IUPAC Traditional name: 1,3-dihydro-2λ^6,1,3-benzothiadiazole-2,2-dione
• Synonyms: 1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide

Database IDs

• CAS Number: 1615-06-1
• MDL Number: MFCD01860233
• PubChem SID: 164311064
• PubChem CID: 15372

CALCULATED PROPERTIES

• Acid pKa: 9.560602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20131417
• LogD (pH = 7.4): -0.20392878
• Log P: -0.2012807
• Molar Refractivity: 40.1322 cm^3
• Polarizability: 16.091082 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.218

Product Information

• Purity: 95%