4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile

C14H11NOS — CID 2747666

IUPAC4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile
SMILESN#CC(CC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C14H11NOS/c15-10-12(11-5-2-1-3-6-11)9-13(16)14-7-4-8-17-14/h1-8,12H,9H2
InChIKeyUZMGEGQXOOTBPS-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.63
Rot. Bonds4

About 4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile

4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile (PubChem CID 2747666) has the molecular formula C14H11NOS and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile.

Molecular Properties

Compound Name4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile
PubChem CID2747666
Molecular FormulaC14H11NOS
Molecular Weight241.32 g/mol
Exact Mass241.06
IUPAC Name4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile
SMILESN#CC(CC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C14H11NOS/c15-10-12(11-5-2-1-3-6-11)9-13(16)14-7-4-8-17-14/h1-8,12H,9H2
InChIKeyUZMGEGQXOOTBPS-UHFFFAOYSA-N
XLogP3.63
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile?
The IUPAC name of 4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile (CID 2747666) is 4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile.
What is the SMILES notation for 4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile?
The canonical SMILES for 4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile is N#CC(CC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of 4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile?
The InChIKey is UZMGEGQXOOTBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c15-10-12(11-5-2-1-3-6-11)9-13(16)14-7-4-8-17-14/h1-8,12H,9H2.
What are the key properties of 4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile?
4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile has a molecular weight of 241.32 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-phenyl-4-thiophen-2-ylbutanenitrile is sourced from PubChem (CID 2747666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).