4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one

C12H8Cl3NO2S — CID 54710595

IUPAC4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one
SMILESCc1cc(O)c(Sc2cc(Cl)c(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H8Cl3NO2S/c1-5-2-9(17)11(12(18)16-5)19-10-4-7(14)6(13)3-8(10)15/h2-4H,1H3,(H2,16,17,18)
InChIKeyYVMRBZPVLDHXFF-UHFFFAOYSA-N
MW336.63 g/mol
LogP4.50
Rot. Bonds2

About 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one

4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one (PubChem CID 54710595) has the molecular formula C12H8Cl3NO2S and a molecular weight of 336.63 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one
PubChem CID54710595
Molecular FormulaC12H8Cl3NO2S
Molecular Weight336.63 g/mol
Exact Mass334.93
IUPAC Name4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one
SMILESCc1cc(O)c(Sc2cc(Cl)c(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H8Cl3NO2S/c1-5-2-9(17)11(12(18)16-5)19-10-4-7(14)6(13)3-8(10)15/h2-4H,1H3,(H2,16,17,18)
InChIKeyYVMRBZPVLDHXFF-UHFFFAOYSA-N
XLogP4.50
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.63
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one (CID 54710595) is 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one is Cc1cc(O)c(Sc2cc(Cl)c(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one?
The InChIKey is YVMRBZPVLDHXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO2S/c1-5-2-9(17)11(12(18)16-5)19-10-4-7(14)6(13)3-8(10)15/h2-4H,1H3,(H2,16,17,18).
What are the key properties of 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one?
4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one has a molecular weight of 336.63 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(2,4,5-trichlorophenyl)sulfanyl-1H-pyridin-2-one is sourced from PubChem (CID 54710595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).