3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane

C47H48Cl2F6N2O8P2S2 — CID 90771552

About 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane

3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane (PubChem CID 90771552) has the molecular formula C47H48Cl2F6N2O8P2S2 and a molecular weight of 1079.88 g/mol. Its IUPAC name is 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane.

Molecular Properties

• Compound Name: 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane
• PubChem CID: 90771552
• Molecular Formula: C47H48Cl2F6N2O8P2S2
• Molecular Weight: 1079.88 g/mol
• Exact Mass: 1078.16
• IUPAC Name: 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane
• SMILES: CCc1cc(C)cc(Cl)c1-c1c(O)c(C)c(-c2ccccn2)oc1=O.CCc1cc(C)cc(Cl)c1-c1c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c2ccccn2)oc1=O.CP(C)(=S)OCC(F)(F)F
• InChI: InChI=1S/C23H22ClF3NO4PS.C20H18ClNO3.C4H8F3OPS/c1-5-15-10-13(2)11-16(24)18(15)19-21(32-33(4,34)30-12-23(25,26)27)14(3)20(31-22(19)29)17-8-6-7-9-28-17;1-4-13-9-11(2)10-14(21)16(13)17-18(23)12(3)19(25-20(17)24)15-7-5-6-8-22-15;1-9(2,10)8-3-4(5,6)7/h6-11H,5,12H2,1-4H3;5-10,23H,4H2,1-3H3;3H2,1-2H3
• InChIKey: SEDNUDJVILNVHF-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 134.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.88
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane?

The IUPAC name of 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane (CID 90771552) is 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane.

What is the SMILES notation for 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane?

The canonical SMILES for 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane is CCc1cc(C)cc(Cl)c1-c1c(O)c(C)c(-c2ccccn2)oc1=O.CCc1cc(C)cc(Cl)c1-c1c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c2ccccn2)oc1=O.CP(C)(=S)OCC(F)(F)F.

What is the InChIKey of 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane?

The InChIKey is SEDNUDJVILNVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3NO4PS.C20H18ClNO3.C4H8F3OPS/c1-5-15-10-13(2)11-16(24)18(15)19-21(32-33(4,34)30-12-23(25,26)27)14(3)20(31-22(19)29)17-8-6-7-9-28-17;1-4-13-9-11(2)10-14(21)16(13)17-18(23)12(3)19(25-20(17)24)15-7-5-6-8-22-15;1-9(2,10)8-3-4(5,6)7/h6-11H,5,12H2,1-4H3;5-10,23H,4H2,1-3H3;3H2,1-2H3.

What are the key properties of 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane?

3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane has a molecular weight of 1079.88 g/mol, XLogP of 14.22, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-6-ethyl-4-methylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane is sourced from PubChem (CID 90771552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).