4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one

C13H8Cl2F3NO2S — CID 177239446

IUPAC4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(C(F)(F)F)cc(Sc2c(Cl)cccc2Cl)c1CO
InChIInChI=1S/C13H8Cl2F3NO2S/c14-7-2-1-3-8(15)11(7)22-9-4-10(13(16,17)18)19-12(21)6(9)5-20/h1-4,20H,5H2,(H,19,21)
InChIKeyZCPRQTWNFVQBIN-UHFFFAOYSA-N
MW370.18 g/mol
LogP4.34
Rot. Bonds3

About 4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one

4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 177239446) has the molecular formula C13H8Cl2F3NO2S and a molecular weight of 370.18 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID177239446
Molecular FormulaC13H8Cl2F3NO2S
Molecular Weight370.18 g/mol
Exact Mass368.96
IUPAC Name4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(C(F)(F)F)cc(Sc2c(Cl)cccc2Cl)c1CO
InChIInChI=1S/C13H8Cl2F3NO2S/c14-7-2-1-3-8(15)11(7)22-9-4-10(13(16,17)18)19-12(21)6(9)5-20/h1-4,20H,5H2,(H,19,21)
InChIKeyZCPRQTWNFVQBIN-UHFFFAOYSA-N
XLogP4.34
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one (CID 177239446) is 4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]c(C(F)(F)F)cc(Sc2c(Cl)cccc2Cl)c1CO.
What is the InChIKey of 4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is ZCPRQTWNFVQBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3NO2S/c14-7-2-1-3-8(15)11(7)22-9-4-10(13(16,17)18)19-12(21)6(9)5-20/h1-4,20H,5H2,(H,19,21).
What are the key properties of 4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one?
4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 370.18 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)sulfanyl-3-(hydroxymethyl)-6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 177239446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).