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128696-32-2 molecular structure
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[2-(ethanesulfonyl)ethyl](methyl)amine hydrochloride

ChemBase ID: 55333
Molecular Formular: C5H14ClNO2S
Molecular Mass: 187.68816
Monoisotopic Mass: 187.04337737
SMILES and InChIs

SMILES:
S(=O)(=O)(CCNC)CC.Cl
Canonical SMILES:
CNCCS(=O)(=O)CC.Cl
InChI:
InChI=1S/C5H13NO2S.ClH/c1-3-9(7,8)5-4-6-2;/h6H,3-5H2,1-2H3;1H
InChIKey:
DEYJONNLBBVQND-UHFFFAOYSA-N

Cite this record

CBID:55333 http://www.chembase.cn/molecule-55333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(ethanesulfonyl)ethyl](methyl)amine hydrochloride
IUPAC Traditional name
[2-(ethanesulfonyl)ethyl](methyl)amine hydrochloride
Synonyms
[2-(Ethylsulfonyl)ethyl]methylamine hydrochloride
[2-(ethanesulfonyl)ethyl](methyl)amine hydrochloride
CAS Number
128696-32-2
MDL Number
MFCD18071175
PubChem SID
162060096
PubChem CID
53433680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53433680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.8801625  LogD (pH = 7.4) -2.2453842 
Log P -1.0041888  Molar Refractivity 37.4264 cm3
Polarizability 15.662954 Å3 Polar Surface Area 46.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 121°C expand Show data source
Hydrophobicity(logP)
-0.808 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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