2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine

C12H7Cl2F3N2S — CID 166951827

IUPAC2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine
SMILESFC(F)(F)c1ccc(CSc2cnc(Cl)c(Cl)n2)cc1
InChIInChI=1S/C12H7Cl2F3N2S/c13-10-11(14)19-9(5-18-10)20-6-7-1-3-8(4-2-7)12(15,16)17/h1-5H,6H2
InChIKeyJBTKFCVHXVEBAB-UHFFFAOYSA-N
MW339.17 g/mol
LogP5.09
Rot. Bonds3

About 2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine

2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine (PubChem CID 166951827) has the molecular formula C12H7Cl2F3N2S and a molecular weight of 339.17 g/mol. Its IUPAC name is 2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine.

Molecular Properties

Compound Name2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine
PubChem CID166951827
Molecular FormulaC12H7Cl2F3N2S
Molecular Weight339.17 g/mol
Exact Mass337.97
IUPAC Name2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine
SMILESFC(F)(F)c1ccc(CSc2cnc(Cl)c(Cl)n2)cc1
InChIInChI=1S/C12H7Cl2F3N2S/c13-10-11(14)19-9(5-18-10)20-6-7-1-3-8(4-2-7)12(15,16)17/h1-5H,6H2
InChIKeyJBTKFCVHXVEBAB-UHFFFAOYSA-N
XLogP5.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.17
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine?
The IUPAC name of 2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine (CID 166951827) is 2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine.
What is the SMILES notation for 2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine?
The canonical SMILES for 2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine is FC(F)(F)c1ccc(CSc2cnc(Cl)c(Cl)n2)cc1.
What is the InChIKey of 2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine?
The InChIKey is JBTKFCVHXVEBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2S/c13-10-11(14)19-9(5-18-10)20-6-7-1-3-8(4-2-7)12(15,16)17/h1-5H,6H2.
What are the key properties of 2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine?
2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine has a molecular weight of 339.17 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazine is sourced from PubChem (CID 166951827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).