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116170-84-4 molecular structure
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ethyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate

ChemBase ID: 32938
Molecular Formular: C9H9NO2S2
Molecular Mass: 227.30326
Monoisotopic Mass: 227.00747053
SMILES and InChIs

SMILES:
c1(c(sc(c1)C(=O)OCC)SC)C#N
Canonical SMILES:
CCOC(=O)c1sc(c(c1)C#N)SC
InChI:
InChI=1S/C9H9NO2S2/c1-3-12-8(11)7-4-6(5-10)9(13-2)14-7/h4H,3H2,1-2H3
InChIKey:
UOHGLSFLWKHJKB-UHFFFAOYSA-N

Cite this record

CBID:32938 http://www.chembase.cn/molecule-32938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
IUPAC Traditional name
ethyl 4-cyano-5-(methylsulfanyl)thiophene-2-carboxylate
Synonyms
4-Cyano-5-(methylthio)thiophene-2-carboxylic acid ethyl ester
Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
Ethyl 4-cyano-5-(methylthio)thiophene-2-carboxylate
4-氰基-5-甲硫基噻吩-2-甲酸乙酯
CAS Number
116170-84-4
MDL Number
MFCD01859680
PubChem SID
160996245
PubChem CID
816702

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 816702 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8967214  LogD (pH = 7.4) 2.8967214 
Log P 2.8967214  Molar Refractivity 57.3622 cm3
Polarizability 22.065035 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
98-100°C expand Show data source
98-100°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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