8-cyano-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 51339
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: N1C(C(=O)O)CSC21CCC(C#N)(CC2)c1ccccc1
• Canonical SMILES: N#CC1(CCC2(CC1)SCC(N2)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H18N2O2S/c17-11-15(12-4-2-1-3-5-12)6-8-16(9-7-15)18-13(10-21-16)14(19)20/h1-5,13,18H,6-10H2,(H,19,20)
• InChIKey: XQDKVOAYAUWBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyano-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyano-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-Cyano-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

Database IDs

• MDL Number: MFCD16140343
• PubChem SID: 162056102
• PubChem CID: 50853262

CALCULATED PROPERTIES

• Acid pKa: 1.0577562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14804828
• LogD (pH = 7.4): 0.1404382
• Log P: 0.14808728
• Molar Refractivity: 82.053 cm^3
• Polarizability: 32.234947 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205 (dec) °C; 203-205°C(Dec)

Safety Information

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

Product Information

• Purity: >95%