3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile

C8H6F3N3S — CID 103371247

IUPAC3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile
SMILESN#CC(CSc1cnccn1)C(F)(F)F
InChIInChI=1S/C8H6F3N3S/c9-8(10,11)6(3-12)5-15-7-4-13-1-2-14-7/h1-2,4,6H,5H2
InChIKeyLKKRYEKHIKFEND-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.27
Rot. Bonds3

About 3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile

3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile (PubChem CID 103371247) has the molecular formula C8H6F3N3S and a molecular weight of 233.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile
PubChem CID103371247
Molecular FormulaC8H6F3N3S
Molecular Weight233.22 g/mol
Exact Mass233.02
IUPAC Name3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile
SMILESN#CC(CSc1cnccn1)C(F)(F)F
InChIInChI=1S/C8H6F3N3S/c9-8(10,11)6(3-12)5-15-7-4-13-1-2-14-7/h1-2,4,6H,5H2
InChIKeyLKKRYEKHIKFEND-UHFFFAOYSA-N
XLogP2.27
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile (CID 103371247) is 3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile is N#CC(CSc1cnccn1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile?
The InChIKey is LKKRYEKHIKFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3S/c9-8(10,11)6(3-12)5-15-7-4-13-1-2-14-7/h1-2,4,6H,5H2.
What are the key properties of 3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile?
3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile has a molecular weight of 233.22 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(pyrazin-2-ylsulfanylmethyl)propanenitrile is sourced from PubChem (CID 103371247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).