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104007-26-3 molecular structure
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(2E)-3-ethoxy-2-methanesulfonylprop-2-enenitrile

ChemBase ID: 41143
Molecular Formular: C6H9NO3S
Molecular Mass: 175.20556
Monoisotopic Mass: 175.03031415
SMILES and InChIs

SMILES:
C(=C\OCC)(/S(=O)(=O)C)\C#N
Canonical SMILES:
CCO/C=C(/S(=O)(=O)C)\C#N
InChI:
InChI=1S/C6H9NO3S/c1-3-10-5-6(4-7)11(2,8)9/h5H,3H2,1-2H3/b6-5+
InChIKey:
IVOPUQQPAOLLSH-AATRIKPKSA-N

Cite this record

CBID:41143 http://www.chembase.cn/molecule-41143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-ethoxy-2-methanesulfonylprop-2-enenitrile
3-ethoxy-2-methanesulfonylprop-2-enenitrile
IUPAC Traditional name
(2E)-3-ethoxy-2-methanesulfonylprop-2-enenitrile
3-ethoxy-2-methanesulfonylprop-2-enenitrile
Synonyms
3-Ethoxy-2-(methylsulfonyl)acrylonitrile
(2E)-3-Ethoxy-2-(methylsulphonyl)prop-2-enenitrile
(E)-3-Ethoxy-2-(methylsulphonyl)acrylonitrile 95+%
CAS Number
104007-26-3
MDL Number
MFCD11553018
PubChem SID
162045906
PubChem CID
13724137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13724137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7379981  LogD (pH = 7.4) -0.7379981 
Log P -0.7379981  Molar Refractivity 41.7383 cm3
Polarizability 16.346613 Å3 Polar Surface Area 67.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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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