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104085-30-5 molecular structure
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1,3-diethyl 2-{[3-(bromomethyl)thiophen-2-yl]methylidene}propanedioate

ChemBase ID: 41801
Molecular Formular: C13H15BrO4S
Molecular Mass: 347.2248
Monoisotopic Mass: 345.98744196
SMILES and InChIs

SMILES:
C(=Cc1c(ccs1)CBr)(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(=Cc1sccc1CBr)C(=O)OCC
InChI:
InChI=1S/C13H15BrO4S/c1-3-17-12(15)10(13(16)18-4-2)7-11-9(8-14)5-6-19-11/h5-7H,3-4,8H2,1-2H3
InChIKey:
ADBJZPBDGYLFRT-UHFFFAOYSA-N

Cite this record

CBID:41801 http://www.chembase.cn/molecule-41801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-{[3-(bromomethyl)thiophen-2-yl]methylidene}propanedioate
IUPAC Traditional name
1,3-diethyl 2-{[3-(bromomethyl)thiophen-2-yl]methylidene}propanedioate
Synonyms
Diethyl 2-{[3-(bromomethyl)-2-thienyl]-methylene}malonate
diethyl 2-{[3-(bromomethyl)-2-thienyl]methylene}malonate
CAS Number
104085-30-5
MDL Number
MFCD00180836
PubChem SID
162046564
PubChem CID
2764115

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8810189  LogD (pH = 7.4) 3.8810189 
Log P 3.8810189  Molar Refractivity 77.9099 cm3
Polarizability 29.786642 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60 - 62 °C expand Show data source
60-62°C 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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