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

C13H9NS — CID 819034

IUPAC(E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)c1cccs1
InChIInChI=1S/C13H9NS/c14-10-12(13-7-4-8-15-13)9-11-5-2-1-3-6-11/h1-9H/b12-9+
InChIKeyVNANLFNRBNAHAA-FMIVXFBMSA-N
MW211.29 g/mol
LogP3.81
Rot. Bonds2

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

(E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 819034) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is (E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile
PubChem CID819034
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Name(E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)c1cccs1
InChIInChI=1S/C13H9NS/c14-10-12(13-7-4-8-15-13)9-11-5-2-1-3-6-11/h1-9H/b12-9+
InChIKeyVNANLFNRBNAHAA-FMIVXFBMSA-N
XLogP3.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.81
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-phenyl-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile (CID 819034) is (E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1ccccc1)c1cccs1.
What is the InChIKey of (E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is VNANLFNRBNAHAA-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H9NS/c14-10-12(13-7-4-8-15-13)9-11-5-2-1-3-6-11/h1-9H/b12-9+.
What are the key properties of (E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 211.29 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 819034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).