8-phenyl-1-thia-4-azaspiro[4.5]decane-8-carbonitrile hydrochloride

• ChemBase ID: 51379
• Molecular Formular: C15H19ClN2S
• Molecular Mass: 294.84276
• Monoisotopic Mass: 294.0957473
• SMILES: C12(NCCS1)CCC(C#N)(CC2)c1ccccc1.Cl
• Canonical SMILES: N#CC1(CCC2(CC1)NCCS2)c1ccccc1.Cl
• InChI: InChI=1S/C15H18N2S.ClH/c16-12-14(13-4-2-1-3-5-13)6-8-15(9-7-14)17-10-11-18-15;/h1-5,17H,6-11H2;1H
• InChIKey: YKHGWWYGAWNYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-phenyl-1-thia-4-azaspiro[4.5]decane-8-carbonitrile hydrochloride
• IUPAC Traditional name: 8-phenyl-1-thia-4-azaspiro[4.5]decane-8-carbonitrile hydrochloride
• Synonyms: 8-Phenyl-1-thia-4-azaspiro[4.5]decane-8-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD16140372
• PubChem SID: 162056142
• PubChem CID: 50853247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12907732
• LogD (pH = 7.4): 1.3086475
• Log P: 2.929429
• Molar Refractivity: 76.2231 cm^3
• Polarizability: 29.893072 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 226 °C; 223-226°C

Safety Information

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

Product Information

• Purity: >95%