2-(methanesulfonylsulfanyl)ethyl N-[2-(dimethylamino)ethyl]carbamate hydrochloride

• ChemBase ID: 172599
• Molecular Formular: C8H19ClN2O4S2
• Molecular Mass: 306.83046
• Monoisotopic Mass: 306.04747678
• SMILES: C(CNC(=O)OCCSS(=O)(=O)C)N(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)OCCSS(=O)(=O)C)C.Cl
• InChI: InChI=1S/C8H18N2O4S2.ClH/c1-10(2)5-4-9-8(11)14-6-7-15-16(3,12)13;/h4-7H2,1-3H3,(H,9,11);1H
• InChIKey: ASASFNRFBAGWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methanesulfonylsulfanyl)ethyl N-[2-(dimethylamino)ethyl]carbamate hydrochloride
• IUPAC Traditional name: 2-(methanesulfonylsulfanyl)ethyl N-[2-(dimethylamino)ethyl]carbamate hydrochloride
• Synonyms: Methanesulfonothioic Acid 2-[[[[2-(Dimethylamino)ethyl]amino]carbonyl]oxy]ethyl Ester Hydrochloride; MTS-AC; O-2-(Methanethiosulfonate)ethyl-N-(N,N-dimethylaminoethyl)carbamate Hydrochloride

Database IDs

• CAS Number: 187592-54-7
• PubChem SID: 164228509
• PubChem CID: 46782139

CALCULATED PROPERTIES

• Acid pKa: 14.490122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5418344
• LogD (pH = 7.4): -1.792747
• Log P: -0.6563718
• Molar Refractivity: 64.6594 cm^3
• Polarizability: 26.303171 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

Toronto Research Chemicals - M258850

MTS-AC-treated channels showed a pattern of steps in the single channel current recordings on the time scale of the carbamate bond isomerization. The pattern and the size of these steps was sensitive to the location of the thiol-reactive site in relatio

REFERENCES

• Foong, L.Y., et al.: Biochemistry, 36, 1343 (1997)