1λ6,2,5-thiadiazolidine-1,1-dione

• ChemBase ID: 286917
• Molecular Formular: C2H6N2O2S
• Molecular Mass: 122.14624
• Monoisotopic Mass: 122.01499844
• SMILES: O=S1(=O)NCCN1
• Canonical SMILES: O=S1(=O)NCCN1
• InChI: InChI=1S/C2H6N2O2S/c5-7(6)3-1-2-4-7/h3-4H,1-2H2
• InChIKey: ADBZIZGMAVRJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^6,2,5-thiadiazolidine-1,1-dione
• IUPAC Traditional name: 1λ^6,2,5-thiadiazolidine-1,1-dione
• Synonyms: 1,2,5-Thiadiazolidine 1,1-dioxide

Database IDs

• CAS Number: 5823-51-8
• PubChem SID: 180672448
• PubChem CID: 10464345

CALCULATED PROPERTIES

• Acid pKa: 12.126847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7154769
• LogD (pH = 7.4): -1.7154839
• Log P: -1.7154768
• Molar Refractivity: 24.666 cm^3
• Polarizability: 10.658592 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%