3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol

• ChemBase ID: 170730
• Molecular Formular: C8H15NOS
• Molecular Mass: 173.2758
• Monoisotopic Mass: 173.08743511
• SMILES: C1CC2CCN1CC2(CS)O
• Canonical SMILES: SCC1(O)CN2CCC1CC2
• InChI: InChI=1S/C8H15NOS/c10-8(6-11)5-9-3-1-7(8)2-4-9/h7,10-11H,1-6H2
• InChIKey: OBEOJOQKVZXCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
• IUPAC Traditional name: 3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
• Synonyms: 3-(Mercaptomethyl)-1-azabicyclo[2.2.2]octan-3-ol; rac 3-Hydroxy-3-mercaptomethylquinuclidine

Database IDs

• CAS Number: 107220-26-8
• PubChem SID: 164226640
• PubChem CID: 11126763

CALCULATED PROPERTIES

• Acid pKa: 9.956143
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0033615
• LogD (pH = 7.4): -1.400561
• Log P: -0.1445882
• Molar Refractivity: 48.5961 cm^3
• Polarizability: 19.20928 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Yellow Powder

DETAILS

Toronto Research Chemicals - H945735

Intermediate in the preparation of Cevimeline and respective derivatives.