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

• ChemBase ID: 51376
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: N1C(C(=O)O)CSC21CCC(CC2)c1ccccc1
• Canonical SMILES: OC(=O)C1CSC2(N1)CCC(CC2)c1ccccc1
• InChI: InChI=1S/C15H19NO2S/c17-14(18)13-10-19-15(16-13)8-6-12(7-9-15)11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,17,18)
• InChIKey: QDANBNHEWQZATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02648392
• PubChem SID: 162056139
• PubChem CID: 594052

CALCULATED PROPERTIES

• Acid pKa: 3.1762402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6293737
• LogD (pH = 7.4): 0.4946081
• Log P: 0.6271053
• Molar Refractivity: 76.8814 cm^3
• Polarizability: 30.47189 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 (dec) °C; 207°C(dec)

Safety Information

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

Product Information

• Purity: >95%