3-hydroxy-4-(morpholin-4-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 113446
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S1(=O)(=O)CC(C(C1)O)N1CCOCC1
• Canonical SMILES: OC1CS(=O)(=O)CC1N1CCOCC1
• InChI: InChI=1S/C8H15NO4S/c10-8-6-14(11,12)5-7(8)9-1-3-13-4-2-9/h7-8,10H,1-6H2
• InChIKey: HXFFTFHXFUEYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(morpholin-4-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydroxy-4-(morpholin-4-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 4-Morpholin-4-yl-1,1-dioxo-tetrahydro-146-thiophen-3-ol

Database IDs

• MDL Number: MFCD00462533
• PubChem SID: 162100157
• PubChem CID: 2831182

CALCULATED PROPERTIES

• Acid pKa: 13.71312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0121443
• LogD (pH = 7.4): -1.9395509
• Log P: -1.938542
• Molar Refractivity: 50.2971 cm^3
• Polarizability: 21.13393 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.911

Product Information

• Purity: 95+%