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

C15H11Cl2F2NO2S — CID 177238761

IUPAC3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one
SMILESCC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H11Cl2F2NO2S/c1-7-4-3-5-9(16)13(7)23-10-6-11(15(17,18)19)20-14(22)12(10)8(2)21/h3-6H,1-2H3,(H,20,22)
InChIKeyOVNZXRIQKJARPL-UHFFFAOYSA-N
MW378.23 g/mol
LogP4.98
Rot. Bonds4

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

3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one (PubChem CID 177238761) has the molecular formula C15H11Cl2F2NO2S and a molecular weight of 378.23 g/mol. Its IUPAC name is 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one
PubChem CID177238761
Molecular FormulaC15H11Cl2F2NO2S
Molecular Weight378.23 g/mol
Exact Mass376.99
IUPAC Name3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one
SMILESCC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C15H11Cl2F2NO2S/c1-7-4-3-5-9(16)13(7)23-10-6-11(15(17,18)19)20-14(22)12(10)8(2)21/h3-6H,1-2H3,(H,20,22)
InChIKeyOVNZXRIQKJARPL-UHFFFAOYSA-N
XLogP4.98
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one
CID 177238389
ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238716
6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238837
ethyl 6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177238871
6-[chloro(difluoro)methyl]-4-(2-chloro-6-ethylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239644
4-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carbaldehyde
CID 177238975
3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-3,6-dimethylphenyl)sulfanyl-1H-pyridin-2-one;ethane
CID 177238388
3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane;3-methylpentane
CID 177239700
3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one;ethane
CID 177239735

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one?
The IUPAC name of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one (CID 177238761) is 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one.
What is the SMILES notation for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one?
The canonical SMILES for 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one is CC(=O)c1c(Sc2c(C)cccc2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one?
The InChIKey is OVNZXRIQKJARPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F2NO2S/c1-7-4-3-5-9(16)13(7)23-10-6-11(15(17,18)19)20-14(22)12(10)8(2)21/h3-6H,1-2H3,(H,20,22).
What are the key properties of 3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one?
3-acetyl-6-[chloro(difluoro)methyl]-4-(2-chloro-6-methylphenyl)sulfanyl-1H-pyridin-2-one has a molecular weight of 378.23 g/mol, XLogP of 4.98, 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-6-methylphenyl)sulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 177238761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).