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

• ChemBase ID: 50991
• Molecular Formular: C8H13NOS
• Molecular Mass: 171.25992
• Monoisotopic Mass: 171.07178504
• SMILES: N1C2(SCC1=O)CCCCC2
• Canonical SMILES: O=C1CSC2(N1)CCCCC2
• InChI: InChI=1S/C8H13NOS/c10-7-6-11-8(9-7)4-2-1-3-5-8/h1-6H2,(H,9,10)
• InChIKey: MHTZRDHAPSMSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4580-63-6
• MDL Number: MFCD00101403
• PubChem SID: 162055754
• PubChem CID: 2738069

CALCULATED PROPERTIES

• Acid pKa: 11.82798
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1663889
• LogD (pH = 7.4): 1.1663747
• Log P: 1.1663891
• Molar Refractivity: 46.4314 cm^3
• Polarizability: 18.29262 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%