ethyl 2-(thiomorpholin-4-yl)acetate

• ChemBase ID: 38101
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: C1CSCCN1CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCSCC1
• InChI: InChI=1S/C8H15NO2S/c1-2-11-8(10)7-9-3-5-12-6-4-9/h2-7H2,1H3
• InChIKey: OIOSZBXAWCXWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(thiomorpholin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(thiomorpholin-4-yl)acetate
• Synonyms: Ethyl thiomorpholin-4-ylacetate

Database IDs

• MDL Number: MFCD03840689
• PubChem SID: 161001408
• PubChem CID: 25220823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.10668216
• LogD (pH = 7.4): 0.5140441
• Log P: 0.53201354
• Molar Refractivity: 50.9505 cm^3
• Polarizability: 20.100006 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false