ethyl 3-oxo-1-thia-4-azaspiro[4.5]decane-6-carboxylate

• ChemBase ID: 51207
• Molecular Formular: C11H17NO3S
• Molecular Mass: 243.32258
• Monoisotopic Mass: 243.09291441
• SMILES: C12(NC(=O)CS1)C(C(=O)OCC)CCCC2
• Canonical SMILES: CCOC(=O)C1CCCCC21SCC(=O)N2
• InChI: InChI=1S/C11H17NO3S/c1-2-15-10(14)8-5-3-4-6-11(8)12-9(13)7-16-11/h8H,2-7H2,1H3,(H,12,13)
• InChIKey: XOLQMWXLDWTQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-1-thia-4-azaspiro[4.5]decane-6-carboxylate
• IUPAC Traditional name: ethyl 3-oxo-1-thia-4-azaspiro[4.5]decane-6-carboxylate
• Synonyms: Ethyl 3-oxo-1-thia-4-azaspiro[4.5]decane-6-carboxylate

Database IDs

• MDL Number: MFCD16140286
• PubChem SID: 162055970
• PubChem CID: 50853188

CALCULATED PROPERTIES

• Acid pKa: 11.307162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.276444
• LogD (pH = 7.4): 1.2763969
• Log P: 1.2764446
• Molar Refractivity: 61.9246 cm^3
• Polarizability: 24.625114 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%