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3490-92-4 molecular structure
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methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

ChemBase ID: 54024
Molecular Formular: C7H9NO2S2
Molecular Mass: 203.28186
Monoisotopic Mass: 203.00747053
SMILES and InChIs

SMILES:
C(#N)C(=C(SC)SC)C(=O)OC
Canonical SMILES:
N#CC(=C(SC)SC)C(=O)OC
InChI:
InChI=1S/C7H9NO2S2/c1-10-6(9)5(4-8)7(11-2)12-3/h1-3H3
InChIKey:
SJDBEROAEMAOJW-UHFFFAOYSA-N

Cite this record

CBID:54024 http://www.chembase.cn/molecule-54024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
IUPAC Traditional name
methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
Synonyms
2-Cyano-3,3-bis-methylsulfanyl-acrylic acid methyl ester
Methyl 3,3-bis(methylsulphanyl)-2-cyanoprop-2-enoate
Methyl 3,3-bis(methylthio)-2-cyanoacrylate
methyl 2-cyano-3,3-bis(methylthio)acrylate
CAS Number
3490-92-4
MDL Number
MFCD00067841
PubChem SID
162058787
PubChem CID
319957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 319957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2127495  LogD (pH = 7.4) 2.2127495 
Log P 2.2127495  Molar Refractivity 61.9263 cm3
Polarizability 20.189842 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-84°C expand Show data source
84 - 86°C expand Show data source
Hydrophobicity(logP)
-0.202 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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