4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile

C14H8N2S — CID 155534254

IUPAC4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile
SMILESN#C/C(=C\c1ccc(C#N)cc1)c1cccs1
InChIInChI=1S/C14H8N2S/c15-9-12-5-3-11(4-6-12)8-13(10-16)14-2-1-7-17-14/h1-8H/b13-8+
InChIKeySUPLZPVHJSTWDO-MDWZMJQESA-N
MW236.30 g/mol
LogP3.68
Rot. Bonds2

About 4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile

4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile (PubChem CID 155534254) has the molecular formula C14H8N2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile
PubChem CID155534254
Molecular FormulaC14H8N2S
Molecular Weight236.30 g/mol
Exact Mass236.04
IUPAC Name4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile
SMILESN#C/C(=C\c1ccc(C#N)cc1)c1cccs1
InChIInChI=1S/C14H8N2S/c15-9-12-5-3-11(4-6-12)8-13(10-16)14-2-1-7-17-14/h1-8H/b13-8+
InChIKeySUPLZPVHJSTWDO-MDWZMJQESA-N
XLogP3.68
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile (CID 155534254) is 4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile is N#C/C(=C\c1ccc(C#N)cc1)c1cccs1.
What is the InChIKey of 4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile?
The InChIKey is SUPLZPVHJSTWDO-MDWZMJQESA-N. The full InChI is InChI=1S/C14H8N2S/c15-9-12-5-3-11(4-6-12)8-13(10-16)14-2-1-7-17-14/h1-8H/b13-8+.
What are the key properties of 4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile?
4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile has a molecular weight of 236.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile is sourced from PubChem (CID 155534254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).