4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one

C19H24F3O3PS — CID 20665993

IUPAC4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one
SMILESCc1cc(C)c(C2=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)CC2=O)cc1C
InChIInChI=1S/C19H24F3O3PS/c1-11-7-13(3)14(8-12(11)2)16-15(23)9-18(4,5)17(16)25-26(6,27)24-10-19(20,21)22/h7-8H,9-10H2,1-6H3
InChIKeyZBJXKTAGRCPVJC-UHFFFAOYSA-N
MW420.43 g/mol
LogP5.86
Rot. Bonds5

About 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one

4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one (PubChem CID 20665993) has the molecular formula C19H24F3O3PS and a molecular weight of 420.43 g/mol. Its IUPAC name is 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one
PubChem CID20665993
Molecular FormulaC19H24F3O3PS
Molecular Weight420.43 g/mol
Exact Mass420.11
IUPAC Name4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one
SMILESCc1cc(C)c(C2=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)CC2=O)cc1C
InChIInChI=1S/C19H24F3O3PS/c1-11-7-13(3)14(8-12(11)2)16-15(23)9-18(4,5)17(16)25-26(6,27)24-10-19(20,21)22/h7-8H,9-10H2,1-6H3
InChIKeyZBJXKTAGRCPVJC-UHFFFAOYSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one (CID 20665993) is 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one is Cc1cc(C)c(C2=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)CC2=O)cc1C.
What is the InChIKey of 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one?
The InChIKey is ZBJXKTAGRCPVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3O3PS/c1-11-7-13(3)14(8-12(11)2)16-15(23)9-18(4,5)17(16)25-26(6,27)24-10-19(20,21)22/h7-8H,9-10H2,1-6H3.
What are the key properties of 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one?
4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one has a molecular weight of 420.43 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-2-(2,4,5-trimethylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 20665993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).