2-methyl-1λ6,2,6-thiadiazinane-1,1-dione

• ChemBase ID: 294298
• Molecular Formular: C4H10N2O2S
• Molecular Mass: 150.1994
• Monoisotopic Mass: 150.04629857
• SMILES: CN1CCCNS1(=O)=O
• Canonical SMILES: CN1CCCNS1(=O)=O
• InChI: InChI=1S/C4H10N2O2S/c1-6-4-2-3-5-9(6,7)8/h5H,2-4H2,1H3
• InChIKey: BXAHKRQLBBUNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 137830-77-4
• PubChem SID: 180679829
• PubChem CID: 10080560

CALCULATED PROPERTIES

• Acid pKa: 12.395731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4318422
• LogD (pH = 7.4): -1.4318448
• Log P: -1.4318409
• Molar Refractivity: 34.4281 cm^3
• Polarizability: 14.28557 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%