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28162-32-5 molecular structure
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2-(thiophen-2-ylmethylidene)propanedinitrile

ChemBase ID: 42172
Molecular Formular: C8H4N2S
Molecular Mass: 160.19576
Monoisotopic Mass: 160.00951914
SMILES and InChIs

SMILES:
c1sc(cc1)C=C(C#N)C#N
Canonical SMILES:
N#CC(=Cc1cccs1)C#N
InChI:
InChI=1S/C8H4N2S/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4H
InChIKey:
VABTYALPMVDJSR-UHFFFAOYSA-N

Cite this record

CBID:42172 http://www.chembase.cn/molecule-42172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(thiophen-2-ylmethylidene)propanedinitrile
IUPAC Traditional name
2-(thiophen-2-ylmethylidene)propanedinitrile
Synonyms
2-(2-Thienylmethylene)malononitrile
2-(2-thienylmethylidene)malononitrile
CAS Number
28162-32-5
MDL Number
MFCD00114006
PubChem SID
162046935
PubChem CID
34175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 34175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0854418  LogD (pH = 7.4) 2.0854418 
Log P 2.0854418  Molar Refractivity 43.9827 cm3
Polarizability 15.876217 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92 - 93 °C expand Show data source
92-93°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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