2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile

C17H9NS — CID 71374577

IUPAC2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile
SMILESN#Cc1ccccc1C#CC=CC#Cc1cccs1
InChIInChI=1S/C17H9NS/c18-14-16-10-6-5-9-15(16)8-3-1-2-4-11-17-12-7-13-19-17/h1-2,5-7,9-10,12-13H
InChIKeyCVNMRRVMSVVLJJ-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.58
Rot. Bonds

About 2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile

2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile (PubChem CID 71374577) has the molecular formula C17H9NS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile.

Molecular Properties

Compound Name2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile
PubChem CID71374577
Molecular FormulaC17H9NS
Molecular Weight259.33 g/mol
Exact Mass259.05
IUPAC Name2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile
SMILESN#Cc1ccccc1C#CC=CC#Cc1cccs1
InChIInChI=1S/C17H9NS/c18-14-16-10-6-5-9-15(16)8-3-1-2-4-11-17-12-7-13-19-17/h1-2,5-7,9-10,12-13H
InChIKeyCVNMRRVMSVVLJJ-UHFFFAOYSA-N
XLogP3.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile?
The IUPAC name of 2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile (CID 71374577) is 2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile.
What is the SMILES notation for 2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile?
The canonical SMILES for 2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile is N#Cc1ccccc1C#CC=CC#Cc1cccs1.
What is the InChIKey of 2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile?
The InChIKey is CVNMRRVMSVVLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NS/c18-14-16-10-6-5-9-15(16)8-3-1-2-4-11-17-12-7-13-19-17/h1-2,5-7,9-10,12-13H.
What are the key properties of 2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile?
2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile has a molecular weight of 259.33 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile is sourced from PubChem (CID 71374577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).