3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one

C15H13ClF3NOS — CID 12879362

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one
SMILESCCSc1cn(C)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C15H13ClF3NOS/c1-3-22-13-8-20(2)7-10(14(13)21)9-4-5-12(16)11(6-9)15(17,18)19/h4-8H,3H2,1-2H3
InChIKeyIKIYNTKDRPVELS-UHFFFAOYSA-N
MW347.79 g/mol
LogP4.84
Rot. Bonds3

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one

3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one (PubChem CID 12879362) has the molecular formula C15H13ClF3NOS and a molecular weight of 347.79 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one
PubChem CID12879362
Molecular FormulaC15H13ClF3NOS
Molecular Weight347.79 g/mol
Exact Mass347.04
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one
SMILESCCSc1cn(C)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O
InChIInChI=1S/C15H13ClF3NOS/c1-3-22-13-8-20(2)7-10(14(13)21)9-4-5-12(16)11(6-9)15(17,18)19/h4-8H,3H2,1-2H3
InChIKeyIKIYNTKDRPVELS-UHFFFAOYSA-N
XLogP4.84
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.79
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one (CID 12879362) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one is CCSc1cn(C)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one?
The InChIKey is IKIYNTKDRPVELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NOS/c1-3-22-13-8-20(2)7-10(14(13)21)9-4-5-12(16)11(6-9)15(17,18)19/h4-8H,3H2,1-2H3.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one has a molecular weight of 347.79 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-ethylsulfanyl-1-methylpyridin-4-one is sourced from PubChem (CID 12879362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).