1λ6-thiomorpholine-1,1,3-trione

• ChemBase ID: 310029
• Molecular Formular: C4H7NO3S
• Molecular Mass: 149.16828
• Monoisotopic Mass: 149.01466409
• SMILES: S1(=O)(=O)CC(=O)NCC1
• Canonical SMILES: O=C1NCCS(=O)(=O)C1
• InChI: InChI=1S/C4H7NO3S/c6-4-3-9(7,8)2-1-5-4/h1-3H2,(H,5,6)
• InChIKey: JQLQRTIYJFIXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02666346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9693819
• LogD (pH = 7.4): -1.9966438
• Log P: -1.9690231
• Molar Refractivity: 30.6219 cm^3
• Polarizability: 12.925507 Å^3
• Polar Surface Area: 63.24 Å^2