6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

C15H11Cl3FNO2S — CID 177239683

IUPAC6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESCc1ccc(Cl)c(Sc2cc(C(C)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C15H11Cl3FNO2S/c1-7-3-4-9(16)13(12(7)17)23-10-5-11(15(2,18)19)20-14(22)8(10)6-21/h3-6H,1-2H3,(H,20,22)
InChIKeyWDPAVKLTJOCFNL-UHFFFAOYSA-N
MW394.68 g/mol
LogP5.33
Rot. Bonds4

About 6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde

6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (PubChem CID 177239683) has the molecular formula C15H11Cl3FNO2S and a molecular weight of 394.68 g/mol. Its IUPAC name is 6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
PubChem CID177239683
Molecular FormulaC15H11Cl3FNO2S
Molecular Weight394.68 g/mol
Exact Mass392.96
IUPAC Name6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde
SMILESCc1ccc(Cl)c(Sc2cc(C(C)(F)Cl)[nH]c(=O)c2C=O)c1Cl
InChIInChI=1S/C15H11Cl3FNO2S/c1-7-3-4-9(16)13(12(7)17)23-10-5-11(15(2,18)19)20-14(22)8(10)6-21/h3-6H,1-2H3,(H,20,22)
InChIKeyWDPAVKLTJOCFNL-UHFFFAOYSA-N
XLogP5.33
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The IUPAC name of 6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde (CID 177239683) is 6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is Cc1ccc(Cl)c(Sc2cc(C(C)(F)Cl)[nH]c(=O)c2C=O)c1Cl.
What is the InChIKey of 6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
The InChIKey is WDPAVKLTJOCFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3FNO2S/c1-7-3-4-9(16)13(12(7)17)23-10-5-11(15(2,18)19)20-14(22)8(10)6-21/h3-6H,1-2H3,(H,20,22).
What are the key properties of 6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde?
6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde has a molecular weight of 394.68 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-1-fluoroethyl)-4-(2,6-dichloro-3-methylphenyl)sulfanyl-2-oxo-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 177239683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).