1λ6,2,4-thiadiazinane-1,1-dione

• ChemBase ID: 238044
• Molecular Formular: C3H8N2O2S
• Molecular Mass: 136.17282
• Monoisotopic Mass: 136.03064851
• SMILES: S1(=O)(=O)NCNCC1
• Canonical SMILES: O=S1(=O)CCNCN1
• InChI: InChI=1S/C3H8N2O2S/c6-8(7)2-1-4-3-5-8/h4-5H,1-3H2
• InChIKey: RJGYJMFQWGPBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^6,2,4-thiadiazinane-1,1-dione
• IUPAC Traditional name: 1λ^6,2,4-thiadiazinane-1,1-dione
• Synonyms: 1$l^{6},2,4-thiadiazinane-1,1-dione

Database IDs

• MDL Number: MFCD00865125
• PubChem SID: 164293954
• PubChem CID: 71945

CALCULATED PROPERTIES

• Acid pKa: 11.52245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0106018
• LogD (pH = 7.4): -1.5942556
• Log P: -1.5852116
• Molar Refractivity: 28.6523 cm^3
• Polarizability: 12.468353 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.766

Product Information

• Purity: 95%