4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate

C17H17Cl2F2NO3S — CID 177238820

IUPAC4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate
SMILESCCOC=O.Cc1c(Sc2c(Cl)cccc2Cl)cc(C(C)(F)F)[nH]c1=O
InChIInChI=1S/C14H11Cl2F2NOS.C3H6O2/c1-7-10(6-11(14(2,17)18)19-13(7)20)21-12-8(15)4-3-5-9(12)16;1-2-5-3-4/h3-6H,1-2H3,(H,19,20);3H,2H2,1H3
InChIKeyKWAALDSHCQIIBD-UHFFFAOYSA-N
MW424.30 g/mol
LogP5.43
Rot. Bonds5

About 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate

4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate (PubChem CID 177238820) has the molecular formula C17H17Cl2F2NO3S and a molecular weight of 424.30 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate
PubChem CID177238820
Molecular FormulaC17H17Cl2F2NO3S
Molecular Weight424.30 g/mol
Exact Mass423.03
IUPAC Name4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate
SMILESCCOC=O.Cc1c(Sc2c(Cl)cccc2Cl)cc(C(C)(F)F)[nH]c1=O
InChIInChI=1S/C14H11Cl2F2NOS.C3H6O2/c1-7-10(6-11(14(2,17)18)19-13(7)20)21-12-8(15)4-3-5-9(12)16;1-2-5-3-4/h3-6H,1-2H3,(H,19,20);3H,2H2,1H3
InChIKeyKWAALDSHCQIIBD-UHFFFAOYSA-N
XLogP5.43
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carbaldehyde;methanol
CID 177238424
4-(2,6-dichlorophenyl)sulfanyl-3-methyl-6-(trifluoromethyl)-1H-pyridin-2-one
CID 177238584
ethyl 4-(2,6-dichlorophenyl)sulfanyl-5-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177238701
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239401
ethyl 4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 177239441
4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 177239446
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-fluorophenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239483
6-[chloro(difluoro)methyl]-4-(2,6-dichlorophenyl)sulfanyl-3-[3-ethenyl-4-(2-methylprop-1-enyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyridin-2-one
CID 177239496
4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;formic acid
CID 177239567
4-(2-chloro-6-methylchloranuidylphenyl)sulfanyl-6-(2-fluoropropan-2-yl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 177239639
[4-(2,6-dichlorophenyl)sulfanyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methoxy thiohypoiodite
CID 177239667
ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 177239703

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate?
The IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate (CID 177238820) is 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate.
What is the SMILES notation for 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate?
The canonical SMILES for 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate is CCOC=O.Cc1c(Sc2c(Cl)cccc2Cl)cc(C(C)(F)F)[nH]c1=O.
What is the InChIKey of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate?
The InChIKey is KWAALDSHCQIIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F2NOS.C3H6O2/c1-7-10(6-11(14(2,17)18)19-13(7)20)21-12-8(15)4-3-5-9(12)16;1-2-5-3-4/h3-6H,1-2H3,(H,19,20);3H,2H2,1H3.
What are the key properties of 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate?
4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate has a molecular weight of 424.30 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-3-methyl-1H-pyridin-2-one;ethyl formate is sourced from PubChem (CID 177238820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).