3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile

C13H10FN3S — CID 133284497

IUPAC3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile
SMILESCC(Sc1nccnc1C#N)c1ccc(F)cc1
InChIInChI=1S/C13H10FN3S/c1-9(10-2-4-11(14)5-3-10)18-13-12(8-15)16-6-7-17-13/h2-7,9H,1H3
InChIKeyNCEMZIADXYZHGI-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.34
Rot. Bonds3

About 3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile

3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile (PubChem CID 133284497) has the molecular formula C13H10FN3S and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile
PubChem CID133284497
Molecular FormulaC13H10FN3S
Molecular Weight259.31 g/mol
Exact Mass259.06
IUPAC Name3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile
SMILESCC(Sc1nccnc1C#N)c1ccc(F)cc1
InChIInChI=1S/C13H10FN3S/c1-9(10-2-4-11(14)5-3-10)18-13-12(8-15)16-6-7-17-13/h2-7,9H,1H3
InChIKeyNCEMZIADXYZHGI-UHFFFAOYSA-N
XLogP3.34
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylsulfanylpyrazine-2-carbonitrile
CID 62684059
3-propylsulfanylpyrazine-2-carbonitrile
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CID 99839272
3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile
CID 66009684
3-pentylsulfanylpyrazine-2-carbonitrile
CID 103912485
3-(4-chlorophenyl)sulfanylpyrazine-2-carbonitrile
CID 2821439
3-(2-methylsulfanylphenoxy)pyrazine-2-carbonitrile
CID 63649826
3-(2-methylfuran-3-yl)sulfanylpyrazine-2-carbonitrile
CID 86785837
2-(4-fluorophenyl)-3-methylbutanedinitrile
CID 119087043
3-(2-methoxyethylsulfanyl)pyrazine-2-carbonitrile
CID 62685422
3-(4-fluorophenyl)pyridine-2-carbonitrile
CID 46312083
3-[1-(4-fluorophenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 42980625

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile (CID 133284497) is 3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile is CC(Sc1nccnc1C#N)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile?
The InChIKey is NCEMZIADXYZHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3S/c1-9(10-2-4-11(14)5-3-10)18-13-12(8-15)16-6-7-17-13/h2-7,9H,1H3.
What are the key properties of 3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile?
3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethylsulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).