8-methyl-1-thia-4-azaspiro[4.5]decane

• ChemBase ID: 51273
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: C12(NCCS1)CCC(CC2)C
• Canonical SMILES: CC1CCC2(CC1)NCCS2
• InChI: InChI=1S/C9H17NS/c1-8-2-4-9(5-3-8)10-6-7-11-9/h8,10H,2-7H2,1H3
• InChIKey: OWSMXZFIYFMBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-1-thia-4-azaspiro[4.5]decane
• IUPAC Traditional name: 8-methyl-1-thia-4-azaspiro[4.5]decane
• Synonyms: 8-Methyl-1-thia-4-azaspiro[4.5]decane

Database IDs

• MDL Number: MFCD16140310
• PubChem SID: 162056036
• PubChem CID: 208011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8141932
• LogD (pH = 7.4): 0.6206474
• Log P: 2.2459364
• Molar Refractivity: 50.9565 cm^3
• Polarizability: 20.455978 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%