8-benzyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 51145
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: C12(NC(=O)CS1)CCN(CC2)Cc1ccccc1
• Canonical SMILES: O=C1CSC2(N1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C14H18N2OS/c17-13-11-18-14(15-13)6-8-16(9-7-14)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,17)
• InChIKey: NSPQYHCLAIRMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-benzyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-Benzyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

Database IDs

• CAS Number: 32533-11-2
• MDL Number: MFCD16140266
• PubChem SID: 162055908
• PubChem CID: 50853159

CALCULATED PROPERTIES

• Acid pKa: 11.770843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9226763
• LogD (pH = 7.4): 0.81828266
• Log P: 1.9964875
• Molar Refractivity: 74.4329 cm^3
• Polarizability: 29.407309 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%