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

• ChemBase ID: 51378
• Molecular Formular: C14H17NOS
• Molecular Mass: 247.35588
• Monoisotopic Mass: 247.10308517
• SMILES: N1C2(SCC1=O)CCC(CC2)c1ccccc1
• Canonical SMILES: O=C1CSC2(N1)CCC(CC2)c1ccccc1
• InChI: InChI=1S/C14H17NOS/c16-13-10-17-14(15-13)8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
• InChIKey: ZZULYAVBOQSSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16140371
• PubChem SID: 162056141
• PubChem CID: 50853227

CALCULATED PROPERTIES

• Acid pKa: 11.88519
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.587212
• LogD (pH = 7.4): 2.5871997
• Log P: 2.587212
• Molar Refractivity: 71.075 cm^3
• Polarizability: 27.80622 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 242 °C; 239-242°C

Safety Information

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

Product Information

• Purity: >95%