4-(2-ethylhexyl)thiophene-2-carbonitrile

C13H19NS — CID 66809725

IUPAC4-(2-ethylhexyl)thiophene-2-carbonitrile
SMILESCCCCC(CC)Cc1csc(C#N)c1
InChIInChI=1S/C13H19NS/c1-3-5-6-11(4-2)7-12-8-13(9-14)15-10-12/h8,10-11H,3-7H2,1-2H3
InChIKeyWFZCHCYCYWDROI-UHFFFAOYSA-N
MW221.37 g/mol
LogP4.38
Rot. Bonds6

About 4-(2-ethylhexyl)thiophene-2-carbonitrile

4-(2-ethylhexyl)thiophene-2-carbonitrile (PubChem CID 66809725) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-(2-ethylhexyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-(2-ethylhexyl)thiophene-2-carbonitrile
PubChem CID66809725
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-(2-ethylhexyl)thiophene-2-carbonitrile
SMILESCCCCC(CC)Cc1csc(C#N)c1
InChIInChI=1S/C13H19NS/c1-3-5-6-11(4-2)7-12-8-13(9-14)15-10-12/h8,10-11H,3-7H2,1-2H3
InChIKeyWFZCHCYCYWDROI-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexyl)thiophene-2-carbonitrile?
The IUPAC name of 4-(2-ethylhexyl)thiophene-2-carbonitrile (CID 66809725) is 4-(2-ethylhexyl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-(2-ethylhexyl)thiophene-2-carbonitrile?
The canonical SMILES for 4-(2-ethylhexyl)thiophene-2-carbonitrile is CCCCC(CC)Cc1csc(C#N)c1.
What is the InChIKey of 4-(2-ethylhexyl)thiophene-2-carbonitrile?
The InChIKey is WFZCHCYCYWDROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-3-5-6-11(4-2)7-12-8-13(9-14)15-10-12/h8,10-11H,3-7H2,1-2H3.
What are the key properties of 4-(2-ethylhexyl)thiophene-2-carbonitrile?
4-(2-ethylhexyl)thiophene-2-carbonitrile has a molecular weight of 221.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexyl)thiophene-2-carbonitrile is sourced from PubChem (CID 66809725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).