3-(methanesulfonylsulfanyl)-N,N-dimethylpropanamide

• ChemBase ID: 172808
• Molecular Formular: C6H13NO3S2
• Molecular Mass: 211.30232
• Monoisotopic Mass: 211.03368528
• SMILES: CS(=O)(=O)SCCC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CCSS(=O)(=O)C
• InChI: InChI=1S/C6H13NO3S2/c1-7(2)6(8)4-5-11-12(3,9)10/h4-5H2,1-3H3
• InChIKey: FHYPBDHTWMABHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylsulfanyl)-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-(methanesulfonylsulfanyl)-N,N-dimethylpropanamide
• Synonyms: Methanesulfonothioic Acid S-[3-(Dimethylamino)-3-oxopropyl] Ester; MTS-DMPA; 3-Methanethiosulfonyl-N,N-dimethylpropionamide

Database IDs

• CAS Number: 359436-82-1
• PubChem SID: 164228718
• PubChem CID: 4196616

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7320633
• LogD (pH = 7.4): -0.7320632
• Log P: -0.7320632
• Molar Refractivity: 49.9123 cm^3
• Polarizability: 20.381174 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M259000

Used for the rapid and selective modification of sulfhydryl groups of enzymes.

REFERENCES

• Stauffer, D.A., and Karlin, A.: Biochemistry, 33, 6840 (1994)
• Yang, N. et al.: Neuron, 16, 113 (1994)
• Kuner, T. et al.: Neuron, 17, 343 (1996)