3-[(methylsulfanyl)methyl]-2-oxa-8-azaspiro[4.5]decane

• ChemBase ID: 799577
• Molecular Formular: C10H19NOS
• Molecular Mass: 201.32896
• Monoisotopic Mass: 201.11873523
• SMILES: C1OC(CC21CCNCC2)CSC
• Canonical SMILES: CSCC1OCC2(C1)CCNCC2
• InChI: InChI=1S/C10H19NOS/c1-13-7-9-6-10(8-12-9)2-4-11-5-3-10/h9,11H,2-8H2,1H3
• InChIKey: CQESTZGPIRSWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]-2-oxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]-2-oxa-8-azaspiro[4.5]decane
• Synonyms: 3-(methylthiomethyl)-2-oxa-8-azaspiro[4.5]decane

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2452528
• LogD (pH = 7.4): -1.7675056
• Log P: 0.98551255
• Molar Refractivity: 57.4495 cm^3
• Polarizability: 22.969694 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%