1-thia-4-azaspiro[5.5]undecane

• ChemBase ID: 235691
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: S1C2(CNCC1)CCCCC2
• Canonical SMILES: C1CCC2(CC1)CNCCS2
• InChI: InChI=1S/C9H17NS/c1-2-4-9(5-3-1)8-10-6-7-11-9/h10H,1-8H2
• InChIKey: UXMJMQZMIIBTSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-thia-4-azaspiro[5.5]undecane
• IUPAC Traditional name: 1-thia-4-azaspiro[5.5]undecane
• Synonyms: 1-thia-4-azaspiro[5.5]undecane

Database IDs

• MDL Number: MFCD20672742
• PubChem SID: 164291601
• PubChem CID: 58300401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3541551
• LogD (pH = 7.4): -0.3906204
• Log P: 1.839671
• Molar Refractivity: 50.9017 cm^3
• Polarizability: 20.451382 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%