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37597-96-9 molecular structure
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1-(2-aminoethoxy)-1-methyl-1λ6-disulfen-1-one hydrochloride

ChemBase ID: 160129
Molecular Formular: C3H10ClNO2S2
Molecular Mass: 191.7
Monoisotopic Mass: 190.98414825
SMILES and InChIs

SMILES:
Cl.CS(=O)(=S)OCCN
Canonical SMILES:
CS(=S)(=O)OCCN.Cl
InChI:
InChI=1S/C3H9NO2S2.ClH/c1-8(5,7)6-3-2-4;/h2-4H2,1H3;1H
InChIKey:
NRPKIYSDVDLOTO-UHFFFAOYSA-N

Cite this record

CBID:160129 http://www.chembase.cn/molecule-160129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-aminoethoxy)-1-methyl-1λ6-disulfen-1-one hydrochloride
IUPAC Traditional name
1-(2-aminoethoxy)-1-methyl-1λ6-disulfen-1-one hydrochloride
Synonyms
Methanesulfonothioic Acid S-(2-Aminoethyl) Ester Hydrochloride
MTSEA-Chloride
2-Aminoethyl Methanethiosulfonate Hydrochloride
CAS Number
37597-96-9
PubChem SID
162254264
PubChem CID
57363907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A609150 external link Add to cart
PubChem 57363907 external link
Data Source Data ID Price
TRC
A609150 external link Add to cart Please log in.
Data Source Data ID
PubChem 57363907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.4365625  LogD (pH = 7.4) -2.2640102 
Log P -0.48952708  Molar Refractivity 36.9545 cm3
Polarizability 16.076723 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Warm Ethanol expand Show data source
Water expand Show data source
Apperance
Yellow Powder expand Show data source
Melting Point
145-147°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A609150 external link
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. Useful for mapping the pore-lining regions of the ryanodine receptor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
  • • Frillingos, S., & Kaback, H.R.: Biochem., 35, 3950 - 3956 (1
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PATENTS

PATENTS

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INTERNET

INTERNET

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