2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde

C14H8Cl3F2NO2S — CID 177238981

IUPAC2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde
SMILESCc1c(Sc2c(Cl)ccc(C=O)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H8Cl3F2NO2S/c1-6-9(4-10(14(17,18)19)20-13(6)22)23-12-8(15)3-2-7(5-21)11(12)16/h2-5H,1H3,(H,20,22)
InChIKeyWHUXPAJZHLXFQE-UHFFFAOYSA-N
MW398.65 g/mol
LogP5.24
Rot. Bonds4

About 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde

2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde (PubChem CID 177238981) has the molecular formula C14H8Cl3F2NO2S and a molecular weight of 398.65 g/mol. Its IUPAC name is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde.

Molecular Properties

Compound Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde
PubChem CID177238981
Molecular FormulaC14H8Cl3F2NO2S
Molecular Weight398.65 g/mol
Exact Mass396.93
IUPAC Name2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde
SMILESCc1c(Sc2c(Cl)ccc(C=O)c2Cl)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C14H8Cl3F2NO2S/c1-6-9(4-10(14(17,18)19)20-13(6)22)23-12-8(15)3-2-7(5-21)11(12)16/h2-5H,1H3,(H,20,22)
InChIKeyWHUXPAJZHLXFQE-UHFFFAOYSA-N
XLogP5.24
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238644
ethyl 6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-formylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239268
6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
CID 177239683
6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-(trifluoromethyl)phenyl]sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
CID 177238328
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
CID 177238534
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzamide
CID 177238629
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
CID 177238721
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile
CID 177238736
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-cyclopropylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
CID 177239403
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;ethane;methoxyethane
CID 177238624
6-[chloro(difluoro)methyl]-4-(2,6-dichloro-3-ethenylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde;methoxyethane
CID 177238720
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-formyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzonitrile;methoxyethane
CID 177239425

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde?
The IUPAC name of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde (CID 177238981) is 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde.
What is the SMILES notation for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde?
The canonical SMILES for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde is Cc1c(Sc2c(Cl)ccc(C=O)c2Cl)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde?
The InChIKey is WHUXPAJZHLXFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3F2NO2S/c1-6-9(4-10(14(17,18)19)20-13(6)22)23-12-8(15)3-2-7(5-21)11(12)16/h2-5H,1H3,(H,20,22).
What are the key properties of 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde?
2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde has a molecular weight of 398.65 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[[6-[chloro(difluoro)methyl]-3-methyl-2-oxo-1H-pyridin-4-yl]sulfanyl]benzaldehyde is sourced from PubChem (CID 177238981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).