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10027-70-0 molecular structure
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2-[(2-aminoethanesulfonyl)sulfanyl]ethan-1-amine

ChemBase ID: 160078
Molecular Formular: C4H12N2O2S2
Molecular Mass: 184.28028
Monoisotopic Mass: 184.03401963
SMILES and InChIs

SMILES:
NCCSS(=O)(=O)CCN
Canonical SMILES:
NCCSS(=O)(=O)CCN
InChI:
InChI=1S/C4H12N2O2S2/c5-1-3-9-10(7,8)4-2-6/h1-6H2
InChIKey:
WCKKVBDZUVPNNY-UHFFFAOYSA-N

Cite this record

CBID:160078 http://www.chembase.cn/molecule-160078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-aminoethanesulfonyl)sulfanyl]ethan-1-amine
IUPAC Traditional name
2-[(2-aminoethanesulfonyl)sulfanyl]ethanamine
Synonyms
2-Amino-ethanesulfonothioic Acid S-(2-Aminoethyl) Ester Hydrochloride
AEAETS
2-Aminoethyl 2-Aminoethanethiosulfonate Dihydrochloride
CAS Number
10027-70-0
PubChem SID
162254213
PubChem CID
437876

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A608825 external link Add to cart
PubChem 437876 external link
Data Source Data ID Price
TRC
A608825 external link Add to cart Please log in.
Data Source Data ID
PubChem 437876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -7.658504  LogD (pH = 7.4) -5.393275 
Log P -1.7579486  Molar Refractivity 43.6465 cm3
Polarizability 18.495464 Å3 Polar Surface Area 86.18 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
Apperance
Off-White Solid expand Show data source
Melting Point
165-166°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A608825 external link
The accessibility and electrostatic potential in the open and closed channel of the ACh receptor can be probed from the extracellular side of the membrane.

REFERENCES

REFERENCES

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  • • Pascual, J.M. & Karlin, A.: J. Gen. Physiol., 111, 717 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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