2-(3-chlorothiophen-2-yl)butanenitrile

C8H8ClNS — CID 54363428

IUPAC2-(3-chlorothiophen-2-yl)butanenitrile
SMILESCCC(C#N)c1sccc1Cl
InChIInChI=1S/C8H8ClNS/c1-2-6(5-10)8-7(9)3-4-11-8/h3-4,6H,2H2,1H3
InChIKeyUOBZYIOVOLSIQY-UHFFFAOYSA-N
MW185.68 g/mol
LogP3.42
Rot. Bonds2

About 2-(3-chlorothiophen-2-yl)butanenitrile

2-(3-chlorothiophen-2-yl)butanenitrile (PubChem CID 54363428) has the molecular formula C8H8ClNS and a molecular weight of 185.68 g/mol. Its IUPAC name is 2-(3-chlorothiophen-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(3-chlorothiophen-2-yl)butanenitrile
PubChem CID54363428
Molecular FormulaC8H8ClNS
Molecular Weight185.68 g/mol
Exact Mass185.01
IUPAC Name2-(3-chlorothiophen-2-yl)butanenitrile
SMILESCCC(C#N)c1sccc1Cl
InChIInChI=1S/C8H8ClNS/c1-2-6(5-10)8-7(9)3-4-11-8/h3-4,6H,2H2,1H3
InChIKeyUOBZYIOVOLSIQY-UHFFFAOYSA-N
XLogP3.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.68
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorothiophen-2-yl)butanenitrile?
The IUPAC name of 2-(3-chlorothiophen-2-yl)butanenitrile (CID 54363428) is 2-(3-chlorothiophen-2-yl)butanenitrile.
What is the SMILES notation for 2-(3-chlorothiophen-2-yl)butanenitrile?
The canonical SMILES for 2-(3-chlorothiophen-2-yl)butanenitrile is CCC(C#N)c1sccc1Cl.
What is the InChIKey of 2-(3-chlorothiophen-2-yl)butanenitrile?
The InChIKey is UOBZYIOVOLSIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS/c1-2-6(5-10)8-7(9)3-4-11-8/h3-4,6H,2H2,1H3.
What are the key properties of 2-(3-chlorothiophen-2-yl)butanenitrile?
2-(3-chlorothiophen-2-yl)butanenitrile has a molecular weight of 185.68 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorothiophen-2-yl)butanenitrile is sourced from PubChem (CID 54363428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).