1λ6,2,6-thiadiazinane-1,1-dione

• ChemBase ID: 293002
• Molecular Formular: C3H8N2O2S
• Molecular Mass: 136.17282
• Monoisotopic Mass: 136.03064851
• SMILES: O=S1(=O)NCCCN1
• Canonical SMILES: O=S1(=O)NCCCN1
• InChI: InChI=1S/C3H8N2O2S/c6-8(7)4-2-1-3-5-8/h4-5H,1-3H2
• InChIKey: VODZRKXBWJKZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^6,2,6-thiadiazinane-1,1-dione
• IUPAC Traditional name: 1λ^6,2,6-thiadiazinane-1,1-dione
• Synonyms: 1,2,6-Ehiadiazinane 1,1-dioxide

Database IDs

• CAS Number: 67104-89-6
• PubChem SID: 180678533
• PubChem CID: 12412512

CALCULATED PROPERTIES

• Acid pKa: 12.296516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6555171
• LogD (pH = 7.4): -1.6555219
• Log P: -1.655517
• Molar Refractivity: 29.5314 cm^3
• Polarizability: 12.468353 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%