2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane

C15H18ClF3N2S — CID 169108349

IUPAC2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane
SMILESCC.CC.FC(F)(F)c1ccc(Sc2nccnc2Cl)cc1
InChIInChI=1S/C11H6ClF3N2S.2C2H6/c12-9-10(17-6-5-16-9)18-8-3-1-7(2-4-8)11(13,14)15;2*1-2/h1-6H;2*1-2H3
InChIKeyJRJGNCMOMFIKPN-UHFFFAOYSA-N
MW350.84 g/mol
LogP6.35
Rot. Bonds2

About 2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane

2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane (PubChem CID 169108349) has the molecular formula C15H18ClF3N2S and a molecular weight of 350.84 g/mol. Its IUPAC name is 2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane.

Molecular Properties

Compound Name2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane
PubChem CID169108349
Molecular FormulaC15H18ClF3N2S
Molecular Weight350.84 g/mol
Exact Mass350.08
IUPAC Name2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane
SMILESCC.CC.FC(F)(F)c1ccc(Sc2nccnc2Cl)cc1
InChIInChI=1S/C11H6ClF3N2S.2C2H6/c12-9-10(17-6-5-16-9)18-8-3-1-7(2-4-8)11(13,14)15;2*1-2/h1-6H;2*1-2H3
InChIKeyJRJGNCMOMFIKPN-UHFFFAOYSA-N
XLogP6.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.84
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane?
The IUPAC name of 2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane (CID 169108349) is 2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane.
What is the SMILES notation for 2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane?
The canonical SMILES for 2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane is CC.CC.FC(F)(F)c1ccc(Sc2nccnc2Cl)cc1.
What is the InChIKey of 2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane?
The InChIKey is JRJGNCMOMFIKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N2S.2C2H6/c12-9-10(17-6-5-16-9)18-8-3-1-7(2-4-8)11(13,14)15;2*1-2/h1-6H;2*1-2H3.
What are the key properties of 2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane?
2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane has a molecular weight of 350.84 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazine;ethane is sourced from PubChem (CID 169108349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).