2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile

C12H8N2S — CID 88551434

IUPAC2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile
SMILESC=Cc1ccc(/C=C/C=C(C#N)C#N)s1
InChIInChI=1S/C12H8N2S/c1-2-11-6-7-12(15-11)5-3-4-10(8-13)9-14/h2-7H,1H2/b5-3+
InChIKeyQNHSQIMFYXWUJF-HWKANZROSA-N
MW212.28 g/mol
LogP3.38
Rot. Bonds3

About 2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile

2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile (PubChem CID 88551434) has the molecular formula C12H8N2S and a molecular weight of 212.28 g/mol. Its IUPAC name is 2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile
PubChem CID88551434
Molecular FormulaC12H8N2S
Molecular Weight212.28 g/mol
Exact Mass212.04
IUPAC Name2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile
SMILESC=Cc1ccc(/C=C/C=C(C#N)C#N)s1
InChIInChI=1S/C12H8N2S/c1-2-11-6-7-12(15-11)5-3-4-10(8-13)9-14/h2-7H,1H2/b5-3+
InChIKeyQNHSQIMFYXWUJF-HWKANZROSA-N
XLogP3.38
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile (CID 88551434) is 2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile is C=Cc1ccc(/C=C/C=C(C#N)C#N)s1.
What is the InChIKey of 2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile?
The InChIKey is QNHSQIMFYXWUJF-HWKANZROSA-N. The full InChI is InChI=1S/C12H8N2S/c1-2-11-6-7-12(15-11)5-3-4-10(8-13)9-14/h2-7H,1H2/b5-3+.
What are the key properties of 2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile?
2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile has a molecular weight of 212.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(5-ethenylthiophen-2-yl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 88551434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).