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

C16H13Cl2F2NO2S — CID 177238389

IUPAC3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one
SMILESCC(=O)c1c(Sc2c(C)ccc(C)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H13Cl2F2NO2S/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/h4-6H,1-3H3,(H,21,23)
InChIKeyVSGTXQDIJRGNSC-UHFFFAOYSA-N
MW392.25 g/mol
LogP5.29
Rot. Bonds4

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

3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one (PubChem CID 177238389) has the molecular formula C16H13Cl2F2NO2S and a molecular weight of 392.25 g/mol. Its IUPAC name is 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one
PubChem CID177238389
Molecular FormulaC16H13Cl2F2NO2S
Molecular Weight392.25 g/mol
Exact Mass391.00
IUPAC Name3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one
SMILESCC(=O)c1c(Sc2c(C)ccc(C)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C16H13Cl2F2NO2S/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/h4-6H,1-3H3,(H,21,23)
InChIKeyVSGTXQDIJRGNSC-UHFFFAOYSA-N
XLogP5.29
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.25
LogP ≤ 55.29
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?
The IUPAC name of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one (CID 177238389) is 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one.
What is the SMILES notation for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one?
The canonical SMILES for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one is 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?
The InChIKey is VSGTXQDIJRGNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F2NO2S/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/h4-6H,1-3H3,(H,21,23).
What are the key properties of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one?
3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one has a molecular weight of 392.25 g/mol, XLogP of 5.29, 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 is sourced from PubChem (CID 177238389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).