2,2-dimethyl-1λ6-thiomorpholine-1,1,3-trione

• ChemBase ID: 309983
• Molecular Formular: C6H11NO3S
• Molecular Mass: 177.22144
• Monoisotopic Mass: 177.04596422
• SMILES: S1(=O)(=O)C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C1NCCS(=O)(=O)C1(C)C
• InChI: InChI=1S/C6H11NO3S/c1-6(2)5(8)7-3-4-11(6,9)10/h3-4H2,1-2H3,(H,7,8)
• InChIKey: DUEDDLHCRORJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1λ^6-thiomorpholine-1,1,3-trione
• IUPAC Traditional name: 2,2-dimethyl-1λ^6-thiomorpholine-1,1,3-trione
• Synonyms: 2,2-dimethyl-3-thiomorpholinone 1,1-dioxide

Database IDs

• MDL Number: MFCD23131219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96749294
• LogD (pH = 7.4): -0.96749336
• Log P: -0.96749294
• Molar Refractivity: 39.8291 cm^3
• Polarizability: 16.548018 Å^3
• Polar Surface Area: 63.24 Å^2