3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane

C18H19Cl2F2NO2S — CID 177238388

IUPAC3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane
SMILESCC.CC(=O)c1c(Sc2c(C)ccc(C)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H13Cl2F2NO2S.C2H6/c1-7-4-5-8(2)14(13(7)17)24-10-6-11(16(18,19)20)21-15(23)12(10)9(3)22;1-2/h4-6H,1-3H3,(H,21,23);1-2H3
InChIKeyMHEDUDJORVXRLZ-UHFFFAOYSA-N
MW422.32 g/mol
LogP6.31
Rot. Bonds4

About 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane

3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane (PubChem CID 177238388) has the molecular formula C18H19Cl2F2NO2S and a molecular weight of 422.32 g/mol. Its IUPAC name is 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane.

Molecular Properties

Compound Name3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane
PubChem CID177238388
Molecular FormulaC18H19Cl2F2NO2S
Molecular Weight422.32 g/mol
Exact Mass421.05
IUPAC Name3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane
SMILESCC.CC(=O)c1c(Sc2c(C)ccc(C)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H13Cl2F2NO2S.C2H6/c1-7-4-5-8(2)14(13(7)17)24-10-6-11(16(18,19)20)21-15(23)12(10)9(3)22;1-2/h4-6H,1-3H3,(H,21,23);1-2H3
InChIKeyMHEDUDJORVXRLZ-UHFFFAOYSA-N
XLogP6.31
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane?
The IUPAC name of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane (CID 177238388) is 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane.
What is the SMILES notation for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane?
The canonical SMILES for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane is CC.CC(=O)c1c(Sc2c(C)ccc(C)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane?
The InChIKey is MHEDUDJORVXRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2NO2S.C2H6/c1-7-4-5-8(2)14(13(7)17)24-10-6-11(16(18,19)20)21-15(23)12(10)9(3)22;1-2/h4-6H,1-3H3,(H,21,23);1-2H3.
What are the key properties of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane?
3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane has a molecular weight of 422.32 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane is sourced from PubChem (CID 177238388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).