10-(methanesulfonylsulfanyl)decan-1-amine hydrobromide

• ChemBase ID: 159982
• Molecular Formular: C11H26BrNO2S2
• Molecular Mass: 348.36364
• Monoisotopic Mass: 347.05883308
• SMILES: NCCCCCCCCCCSS(=O)(=O)C.Br
• Canonical SMILES: NCCCCCCCCCCSS(=O)(=O)C.Br
• InChI: InChI=1S/C11H25NO2S2.BrH/c1-16(13,14)15-11-9-7-5-3-2-4-6-8-10-12;/h2-12H2,1H3;1H
• InChIKey: OIRLCLWGKRKKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(methanesulfonylsulfanyl)decan-1-amine hydrobromide
• IUPAC Traditional name: 10-(methanesulfonylsulfanyl)decan-1-amine hydrobromide
• Synonyms: 10-Aminodecylmethanethiosulfonate Hydrobromide

Database IDs

• CAS Number: 1216881-94-5
• PubChem SID: 162254117
• PubChem CID: 46780235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6637064
• LogD (pH = 7.4): -0.24392985
• Log P: 2.360282
• Molar Refractivity: 72.5785 cm^3
• Polarizability: 29.820618 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Warm Ethanol
• Apperance: Off-White Solid
• Melting Point: 100-102°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A603790

Reacts specifically and rapidly with thiols to form mixed disulfides.

REFERENCES

• Xu, M. & Akabus, M.H.: J. Biol. Chem., 268, 21505 (1993)
• Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
• Yang, N. et al.: Neuron, 16, 113 (1993)
• Kuner, T. et al.: Neuron, 17, 343 (1993)
• Mascia, M.P., et al.: PNAS, 97, 16, 9305 (2000)