1-thia-4-azaspiro[4.6]undecane hydrochloride

• ChemBase ID: 51310
• Molecular Formular: C9H18ClNS
• Molecular Mass: 207.76392
• Monoisotopic Mass: 207.08484826
• SMILES: C12(NCCS1)CCCCCC2.Cl
• Canonical SMILES: C1CCCC2(CC1)NCCS2.Cl
• InChI: InChI=1S/C9H17NS.ClH/c1-2-4-6-9(5-3-1)10-7-8-11-9;/h10H,1-8H2;1H
• InChIKey: VRWHQXHLENHQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-thia-4-azaspiro[4.6]undecane hydrochloride
• IUPAC Traditional name: 1-thia-4-azaspiro[4.6]undecane hydrochloride
• Synonyms: 1-Thia-4-azaspiro[4.6]undecane hydrochloride

Database IDs

• MDL Number: MFCD16140325
• PubChem SID: 162056073
• PubChem CID: 50853193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6812967
• LogD (pH = 7.4): 0.7053878
• Log P: 2.403486
• Molar Refractivity: 51.0089 cm^3
• Polarizability: 20.455976 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159 °C; 157-159°C

Safety Information

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

Product Information

• Purity: >95%