8-cyclohexyl-1-thia-4,8-diazaspiro[4.5]decane hydrochloride

• ChemBase ID: 51340
• Molecular Formular: C13H25ClN2S
• Molecular Mass: 276.869
• Monoisotopic Mass: 276.14269749
• SMILES: C12(CCN(CC1)C1CCCCC1)NCCS2.Cl
• Canonical SMILES: C1CCC(CC1)N1CCC2(CC1)NCCS2.Cl
• InChI: InChI=1S/C13H24N2S.ClH/c1-2-4-12(5-3-1)15-9-6-13(7-10-15)14-8-11-16-13;/h12,14H,1-11H2;1H
• InChIKey: VSYDLXRQTLLTKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclohexyl-1-thia-4,8-diazaspiro[4.5]decane hydrochloride
• IUPAC Traditional name: 8-cyclohexyl-1-thia-4,8-diazaspiro[4.5]decane hydrochloride
• Synonyms: 8-Cyclohexyl-1-thia-4,8-diazaspiro[4.5]decane hydrochloride

Database IDs

• MDL Number: MFCD16140344
• PubChem SID: 162056103
• PubChem CID: 50853239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3413184
• LogD (pH = 7.4): 0.5257384
• Log P: 2.8638132
• Molar Refractivity: 70.811 cm^3
• Polarizability: 28.62405 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 172 °C; 171-172°C

Safety Information

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

Product Information

• Purity: >95%