diethoxy-1$l^{6},2,5-thiadiazole-1,1-dione

• ChemBase ID: 69434
• Molecular Formular: C6H10N2O4S
• Molecular Mass: 206.2196
• Monoisotopic Mass: 206.03612781
• SMILES: S1(=O)(=O)N=C(C(=N1)OCC)OCC
• Canonical SMILES: CCOC1=NS(=O)(=O)N=C1OCC
• InChI: InChI=1S/C6H10N2O4S/c1-3-11-5-6(12-4-2)8-13(9,10)7-5/h3-4H2,1-2H3
• InChIKey: WZMXSPCYRSRMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethoxy-1$l^{6},2,5-thiadiazole-1,1-dione; diethoxy-1λ^6,2,5-thiadiazole-1,1-dione
• IUPAC Traditional name: diethoxy-1$l^{6},2,5-thiadiazole-1,1-dione; diethoxy-1λ^6,2,5-thiadiazole-1,1-dione
• Synonyms: 3,4-Diethoxy-1,2,5-thiadiazole-1,1-dioxide

Database IDs

• CAS Number: 55904-84-2
• MDL Number: MFCD18432413
• PubChem SID: 162035160
• PubChem CID: 11217995

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3097915
• LogD (pH = 7.4): 0.3097915
• Log P: 0.3097915
• Molar Refractivity: 44.7676 cm^3
• Polarizability: 18.26649 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%