(E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile

C16H15NS — CID 19390157

IUPAC(E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile
SMILESN#CCCC/C=C/c1cccc(-c2ccsc2)c1
InChIInChI=1S/C16H15NS/c17-10-4-2-1-3-6-14-7-5-8-15(12-14)16-9-11-18-13-16/h3,5-9,11-13H,1-2,4H2/b6-3+
InChIKeyOOIJICOZIOIDAG-ZZXKWVIFSA-N
MW253.37 g/mol
LogP5.12
Rot. Bonds5

About (E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile

(E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile (PubChem CID 19390157) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is (E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile.

Molecular Properties

Compound Name(E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile
PubChem CID19390157
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name(E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile
SMILESN#CCCC/C=C/c1cccc(-c2ccsc2)c1
InChIInChI=1S/C16H15NS/c17-10-4-2-1-3-6-14-7-5-8-15(12-14)16-9-11-18-13-16/h3,5-9,11-13H,1-2,4H2/b6-3+
InChIKeyOOIJICOZIOIDAG-ZZXKWVIFSA-N
XLogP5.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile?
The IUPAC name of (E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile (CID 19390157) is (E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile.
What is the SMILES notation for (E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile?
The canonical SMILES for (E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile is N#CCCC/C=C/c1cccc(-c2ccsc2)c1.
What is the InChIKey of (E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile?
The InChIKey is OOIJICOZIOIDAG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H15NS/c17-10-4-2-1-3-6-14-7-5-8-15(12-14)16-9-11-18-13-16/h3,5-9,11-13H,1-2,4H2/b6-3+.
What are the key properties of (E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile?
(E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile has a molecular weight of 253.37 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-thiophen-3-ylphenyl)hex-5-enenitrile is sourced from PubChem (CID 19390157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).