2,2,6,6-tetramethyl(3,3,4,5,5-2H5)piperidine-4-thiol hydrochloride

• ChemBase ID: 178472
• Molecular Formular: C9H20ClNS
• Molecular Mass: 209.7798
• Monoisotopic Mass: 209.10049833
• SMILES: C1C(CC(NC1(C)C)(C)C)S.Cl
• Canonical SMILES: SC1CC(C)(C)NC(C1)(C)C.Cl
• InChI: InChI=1S/C9H19NS.ClH/c1-8(2)5-7(11)6-9(3,4)10-8;/h7,10-11H,5-6H2,1-4H3;1H
• InChIKey: HNUKZRGSZKBALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl(3,3,4,5,5-^2H₅)piperidine-4-thiol hydrochloride
• IUPAC Traditional name: 2,2,6,6-tetramethyl(3,3,4,5,5-^2H₅)piperidine-4-thiol hydrochloride
• Synonyms: 2,2,6,6-Tetramethyl-4-piperidinethiol-d5 Hydrochloride

Database IDs

• PubChem SID: 164234382
• PubChem CID: 71752491

CALCULATED PROPERTIES

• Acid pKa: 9.612682
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.5352689
• LogD (pH = 7.4): -0.64281243
• Log P: 1.3315576
• Molar Refractivity: 52.6095 cm^3
• Polarizability: 21.17837 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T304612

Labelled 2,2,6,6-Tetramethyl-4-piperidinethiol, an additive in antioxidants for the synthetic lubricating oil.

REFERENCES

• Kelarev, V.I. et al.: Khim. Tekhnol., 9, 8 (2003)