3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile

C6H4FN3S — CID 123944553

IUPAC3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile
SMILESCSc1cnc(C#N)c(F)n1
InChIInChI=1S/C6H4FN3S/c1-11-5-3-9-4(2-8)6(7)10-5/h3H,1H3
InChIKeyLXCNKLSPEWCHMI-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.21
Rot. Bonds1

About 3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile

3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile (PubChem CID 123944553) has the molecular formula C6H4FN3S and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile
PubChem CID123944553
Molecular FormulaC6H4FN3S
Molecular Weight169.18 g/mol
Exact Mass169.01
IUPAC Name3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile
SMILESCSc1cnc(C#N)c(F)n1
InChIInChI=1S/C6H4FN3S/c1-11-5-3-9-4(2-8)6(7)10-5/h3H,1H3
InChIKeyLXCNKLSPEWCHMI-UHFFFAOYSA-N
XLogP1.21
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile?
The IUPAC name of 3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile (CID 123944553) is 3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile?
The canonical SMILES for 3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile is CSc1cnc(C#N)c(F)n1.
What is the InChIKey of 3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile?
The InChIKey is LXCNKLSPEWCHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4FN3S/c1-11-5-3-9-4(2-8)6(7)10-5/h3H,1H3.
What are the key properties of 3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile?
3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile has a molecular weight of 169.18 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methylsulfanylpyrazine-2-carbonitrile is sourced from PubChem (CID 123944553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).