4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one

C13H8Cl2F3NOS — CID 177238584

IUPAC4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESCc1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H8Cl2F3NOS/c1-6-9(5-10(13(16,17)18)19-12(6)20)21-11-7(14)3-2-4-8(11)15/h2-5H,1H3,(H,19,20)
InChIKeyKWLUDSYEFVNGOS-UHFFFAOYSA-N
MW354.18 g/mol
LogP5.16
Rot. Bonds2

About 4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one

4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 177238584) has the molecular formula C13H8Cl2F3NOS and a molecular weight of 354.18 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID177238584
Molecular FormulaC13H8Cl2F3NOS
Molecular Weight354.18 g/mol
Exact Mass352.97
IUPAC Name4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESCc1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H8Cl2F3NOS/c1-6-9(5-10(13(16,17)18)19-12(6)20)21-11-7(14)3-2-4-8(11)15/h2-5H,1H3,(H,19,20)
InChIKeyKWLUDSYEFVNGOS-UHFFFAOYSA-N
XLogP5.16
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.18
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one (CID 177238584) is 4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one is Cc1c(Sc2c(Cl)cccc2Cl)cc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is KWLUDSYEFVNGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3NOS/c1-6-9(5-10(13(16,17)18)19-12(6)20)21-11-7(14)3-2-4-8(11)15/h2-5H,1H3,(H,19,20).
What are the key properties of 4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one?
4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 354.18 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 177238584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).