8-benzyl-1-thia-4,8-diazaspiro[4.5]decane

• ChemBase ID: 51009
• Molecular Formular: C14H20N2S
• Molecular Mass: 248.387
• Monoisotopic Mass: 248.13471965
• SMILES: C12(CCN(CC1)Cc1ccccc1)NCCS2
• Canonical SMILES: c1ccc(cc1)CN1CCC2(CC1)NCCS2
• InChI: InChI=1S/C14H20N2S/c1-2-4-13(5-3-1)12-16-9-6-14(7-10-16)15-8-11-17-14/h1-5,15H,6-12H2
• InChIKey: YZPZCDOJDXFOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane
• Synonyms: 8-Benzyl-1-thia-4,8-diazaspiro[4.5]decane; 8-Benzyl-4,8-diaza-1-thiaspiro[4.5]decane 95+%

Database IDs

• MDL Number: MFCD14584829
• PubChem SID: 162055772
• PubChem CID: 49757514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0642068
• LogD (pH = 7.4): 0.8426608
• Log P: 2.7890158
• Molar Refractivity: 74.4094 cm^3
• Polarizability: 29.757849 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 77 °C; 76-77°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%