8-oxa-1-thia-4-azaspiro[4.5]decan-3-one

• ChemBase ID: 51283
• Molecular Formular: C7H11NO2S
• Molecular Mass: 173.23274
• Monoisotopic Mass: 173.0510496
• SMILES: C12(NC(=O)CS1)CCOCC2
• Canonical SMILES: O=C1CSC2(N1)CCOCC2
• InChI: InChI=1S/C7H11NO2S/c9-6-5-11-7(8-6)1-3-10-4-2-7/h1-5H2,(H,8,9)
• InChIKey: GDGABQIOYWTEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-1-thia-4-azaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-oxa-1-thia-4-azaspiro[4.5]decan-3-one
• Synonyms: 8-Oxa-1-thia-4-azaspiro[4.5]decan-3-one

Database IDs

• MDL Number: MFCD16140315
• PubChem SID: 162056046
• PubChem CID: 50853198

CALCULATED PROPERTIES

• Acid pKa: 11.411596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2063939
• LogD (pH = 7.4): 0.2063569
• Log P: 0.20639436
• Molar Refractivity: 42.8447 cm^3
• Polarizability: 17.182787 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%