5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile

C8H5ClN4S — CID 12873754

IUPAC5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile
SMILESCCSc1nc(C#N)c(C#N)nc1Cl
InChIInChI=1S/C8H5ClN4S/c1-2-14-8-7(9)12-5(3-10)6(4-11)13-8/h2H2,1H3
InChIKeyLLBCOANRROTHEW-UHFFFAOYSA-N
MW224.68 g/mol
LogP1.99
Rot. Bonds2

About 5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile

5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile (PubChem CID 12873754) has the molecular formula C8H5ClN4S and a molecular weight of 224.68 g/mol. Its IUPAC name is 5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile
PubChem CID12873754
Molecular FormulaC8H5ClN4S
Molecular Weight224.68 g/mol
Exact Mass223.99
IUPAC Name5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile
SMILESCCSc1nc(C#N)c(C#N)nc1Cl
InChIInChI=1S/C8H5ClN4S/c1-2-14-8-7(9)12-5(3-10)6(4-11)13-8/h2H2,1H3
InChIKeyLLBCOANRROTHEW-UHFFFAOYSA-N
XLogP1.99
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.68
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile?
The IUPAC name of 5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile (CID 12873754) is 5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile?
The canonical SMILES for 5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile is CCSc1nc(C#N)c(C#N)nc1Cl.
What is the InChIKey of 5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile?
The InChIKey is LLBCOANRROTHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4S/c1-2-14-8-7(9)12-5(3-10)6(4-11)13-8/h2H2,1H3.
What are the key properties of 5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile?
5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile has a molecular weight of 224.68 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethylsulfanylpyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 12873754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).