(E)-3-thiophen-2-ylprop-2-enenitrile

C7H5NS — CID 5463349

IUPAC(E)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C=C/c1cccs1
InChIInChI=1S/C7H5NS/c8-5-1-3-7-4-2-6-9-7/h1-4,6H/b3-1+
InChIKeyCONLQGNBFRQUBX-HNQUOIGGSA-N
MW135.19 g/mol
LogP2.28
Rot. Bonds1

About (E)-3-thiophen-2-ylprop-2-enenitrile

(E)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 5463349) has the molecular formula C7H5NS and a molecular weight of 135.19 g/mol. Its IUPAC name is (E)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID5463349
Molecular FormulaC7H5NS
Molecular Weight135.19 g/mol
Exact Mass135.01
IUPAC Name(E)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C=C/c1cccs1
InChIInChI=1S/C7H5NS/c8-5-1-3-7-4-2-6-9-7/h1-4,6H/b3-1+
InChIKeyCONLQGNBFRQUBX-HNQUOIGGSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-thiophen-2-ylprop-2-enenitrile (CID 5463349) is (E)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-thiophen-2-ylprop-2-enenitrile is N#C/C=C/c1cccs1.
What is the InChIKey of (E)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is CONLQGNBFRQUBX-HNQUOIGGSA-N. The full InChI is InChI=1S/C7H5NS/c8-5-1-3-7-4-2-6-9-7/h1-4,6H/b3-1+.
What are the key properties of (E)-3-thiophen-2-ylprop-2-enenitrile?
(E)-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 135.19 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 5463349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).