4-hydroxy-1$l^{6},4-thiomorpholine-1,1-dione

• ChemBase ID: 24852
• Molecular Formular: C4H9NO3S
• Molecular Mass: 151.18416
• Monoisotopic Mass: 151.03031415
• SMILES: S1(=O)(=O)CCN(CC1)O
• Canonical SMILES: ON1CCS(=O)(=O)CC1
• InChI: InChI=1S/C4H9NO3S/c6-5-1-3-9(7,8)4-2-5/h6H,1-4H2
• InChIKey: LSPITPXGBBVDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1$l^{6},4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-hydroxy-1$l^{6},4-thiomorpholine-1,1-dione
• Synonyms: Thiomorpholin-4-ol 1,1-dioxide

Database IDs

• MDL Number: MFCD09971820
• PubChem SID: 160988159
• PubChem CID: 12708262

CALCULATED PROPERTIES

• Acid pKa: 15.56162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9143695
• LogD (pH = 7.4): -1.9143695
• Log P: -1.9143695
• Molar Refractivity: 32.0598 cm^3
• Polarizability: 13.809558 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false