ethyl 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)acetate

• ChemBase ID: 40072
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S1(=O)(=O)CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C8H15NO4S/c1-2-13-8(10)7-9-3-5-14(11,12)6-4-9/h2-7H2,1H3
• InChIKey: KWVBKMSCALADDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)acetate; ethyl 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)acetate; ethyl 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)acetate
• Synonyms: Ethyl 2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)-acetate; ethyl 2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate

Database IDs

• CAS Number: 343334-01-0
• MDL Number: MFCD02081985
• PubChem SID: 162044835
• PubChem CID: 2763377

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1688057
• LogD (pH = 7.4): -1.1687887
• Log P: -1.1687884
• Molar Refractivity: 51.1922 cm^3
• Polarizability: 21.30355 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%