4-thiophen-2-ylbenzene-1,3-dicarbonitrile

C12H6N2S — CID 76539683

IUPAC4-thiophen-2-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2cccs2)c(C#N)c1
InChIInChI=1S/C12H6N2S/c13-7-9-3-4-11(10(6-9)8-14)12-2-1-5-15-12/h1-6H
InChIKeyYUUKCOFDJVZARF-UHFFFAOYSA-N
MW210.26 g/mol
LogP3.16
Rot. Bonds1

About 4-thiophen-2-ylbenzene-1,3-dicarbonitrile

4-thiophen-2-ylbenzene-1,3-dicarbonitrile (PubChem CID 76539683) has the molecular formula C12H6N2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-thiophen-2-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-thiophen-2-ylbenzene-1,3-dicarbonitrile
PubChem CID76539683
Molecular FormulaC12H6N2S
Molecular Weight210.26 g/mol
Exact Mass210.03
IUPAC Name4-thiophen-2-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2cccs2)c(C#N)c1
InChIInChI=1S/C12H6N2S/c13-7-9-3-4-11(10(6-9)8-14)12-2-1-5-15-12/h1-6H
InChIKeyYUUKCOFDJVZARF-UHFFFAOYSA-N
XLogP3.16
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-thiophen-2-ylbenzene-1,3-dicarbonitrile (CID 76539683) is 4-thiophen-2-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-thiophen-2-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-thiophen-2-ylbenzene-1,3-dicarbonitrile is N#Cc1ccc(-c2cccs2)c(C#N)c1.
What is the InChIKey of 4-thiophen-2-ylbenzene-1,3-dicarbonitrile?
The InChIKey is YUUKCOFDJVZARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2S/c13-7-9-3-4-11(10(6-9)8-14)12-2-1-5-15-12/h1-6H.
What are the key properties of 4-thiophen-2-ylbenzene-1,3-dicarbonitrile?
4-thiophen-2-ylbenzene-1,3-dicarbonitrile has a molecular weight of 210.26 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 76539683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).