5,7-dimethyl-2H,3H,4H-6,1λ6,2,3-furo[3,4-e][1λ6,2,3]thiadiazine-1,1,4-trione

• ChemBase ID: 258234
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S1(=O)(=O)c2c(c(oc2C)C)C(=O)NN1
• Canonical SMILES: O=C1NNS(=O)(=O)c2c1c(C)oc2C
• InChI: InChI=1S/C7H8N2O4S/c1-3-5-6(4(2)13-3)14(11,12)9-8-7(5)10/h9H,1-2H3,(H,8,10)
• InChIKey: MWJRSAZEOPPOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2H,3H,4H-6,1λ^6,2,3-furo[3,4-e][1λ^6,2,3]thiadiazine-1,1,4-trione
• IUPAC Traditional name: 5,7-dimethyl-2H,3H-6,1λ^6,2,3-furo[3,4-e][1λ^6,2,3]thiadiazine-1,1,4-trione
• Synonyms: 5,7-dimethyl-2,3-dihydro-4H-furo[3,4-e][1,2,3]thiadiazin-4-one 1,1-dioxide

Database IDs

• MDL Number: MFCD11839745
• PubChem SID: 164314144
• PubChem CID: 39870449

CALCULATED PROPERTIES

• Acid pKa: 2.2634983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31796095
• LogD (pH = 7.4): 0.31817862
• Log P: -0.589876
• Molar Refractivity: 48.5071 cm^3
• Polarizability: 18.382418 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.68

Product Information

• Purity: 95%