1-azido-12-(methanesulfonylsulfanyl)dodecane

• ChemBase ID: 161019
• Molecular Formular: C13H27N3O2S2
• Molecular Mass: 321.50238
• Monoisotopic Mass: 321.15446912
• SMILES: C(CCCCCCCCCCCSS(=O)(=O)C)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCCCCCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C13H27N3O2S2/c1-20(17,18)19-13-11-9-7-5-3-2-4-6-8-10-12-15-16-14/h2-13H2,1H3
• InChIKey: BXHBVKJTDVAERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-12-(methanesulfonylsulfanyl)dodecane
• IUPAC Traditional name: 1-azido-12-(methanesulfonylsulfanyl)dodecane
• Synonyms: Methanesulfonothioic Acid S-(12-Azidododecyl) Ester; 12-Azidododecylmethanethiosulfonate

Database IDs

• CAS Number: 1215670-42-0
• PubChem SID: 162255154
• PubChem CID: 57359108

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0625997
• LogD (pH = 7.4): 4.0625997
• Log P: 4.1766453
• Molar Refractivity: 86.4155 cm^3
• Polarizability: 34.253204 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: White Waxy Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A848125

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)