3-(methanesulfonylsulfanyl)propan-1-amine

• ChemBase ID: 160453
• Molecular Formular: C4H11NO2S2
• Molecular Mass: 169.26564
• Monoisotopic Mass: 169.0231206
• SMILES: NCCCSS(=O)(=O)C
• Canonical SMILES: NCCCSS(=O)(=O)C
• InChI: InChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3
• InChIKey: VNSAROOCJXPTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylsulfanyl)propan-1-amine
• IUPAC Traditional name: 3-(methanesulfonylsulfanyl)propan-1-amine
• Synonyms: Methanesulfonothioic Acid S-(3-Aminopropyl)ester Hydrobromide; MTSPA; 3-Aminopropyl Methanethiosulfonate Hydrobromide

Database IDs

• CAS Number: 92953-13-4
• PubChem SID: 162254588
• PubChem CID: 2735412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.847933
• LogD (pH = 7.4): -3.4124954
• Log P: -0.8244928
• Molar Refractivity: 40.3279 cm^3
• Polarizability: 16.965425 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 119-121°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A628600

Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABA receptor channel and of lactose permease.

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)
• Lin, C.-W. and Tsung-Yu, C.: J. Gen. Physiol., 116, 535 (200