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

C45H44Cl2F6N2O7P2S2 — CID 90720147

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

3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane (PubChem CID 90720147) has the molecular formula C45H44Cl2F6N2O7P2S2 and a molecular weight of 1035.83 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane.

Molecular Properties

• Compound Name: 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane
• PubChem CID: 90720147
• Molecular Formula: C45H44Cl2F6N2O7P2S2
• Molecular Weight: 1035.83 g/mol
• Exact Mass: 1034.13
• IUPAC Name: 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane
• SMILES: CP(C)(=S)OCC(F)(F)F.Cc1cc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)cc1C.Cc1cc(Cl)c(-c2cc(C)c(-c3ccccn3)oc2=O)cc1C
• InChI: InChI=1S/C22H20ClF3NO4PS.C19H16ClNO2.C4H8F3OPS/c1-12-9-15(16(23)10-13(12)2)18-20(31-32(4,33)29-11-22(24,25)26)14(3)19(30-21(18)28)17-7-5-6-8-27-17;1-11-8-14(16(20)10-12(11)2)15-9-13(3)18(23-19(15)22)17-6-4-5-7-21-17;1-9(2,10)8-3-4(5,6)7/h5-10H,11H2,1-4H3;4-10H,1-3H3;3H2,1-2H3
• InChIKey: TZHLPGZQZVTBKH-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 113.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.83
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane (CID 90720147) is 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane.

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

The canonical SMILES for 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane is CP(C)(=S)OCC(F)(F)F.Cc1cc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)cc1C.Cc1cc(Cl)c(-c2cc(C)c(-c3ccccn3)oc2=O)cc1C.

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

The InChIKey is TZHLPGZQZVTBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3NO4PS.C19H16ClNO2.C4H8F3OPS/c1-12-9-15(16(23)10-13(12)2)18-20(31-32(4,33)29-11-22(24,25)26)14(3)19(30-21(18)28)17-7-5-6-8-27-17;1-11-8-14(16(20)10-12(11)2)15-9-13(3)18(23-19(15)22)17-6-4-5-7-21-17;1-9(2,10)8-3-4(5,6)7/h5-10H,11H2,1-4H3;4-10H,1-3H3;3H2,1-2H3.

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

3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane has a molecular weight of 1035.83 g/mol, XLogP of 14.01, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane is sourced from PubChem (CID 90720147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).