2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione

C26H17F3O5S — CID 71039313

IUPAC2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2c3ccc(-c4ccccc4)cc3S(=O)c3cc(C(F)(F)F)ccc32)C(=O)O1
InChIInChI=1S/C26H17F3O5S/c1-25(2)33-23(30)22(24(31)34-25)21-17-10-8-15(14-6-4-3-5-7-14)12-19(17)35(32)20-13-16(26(27,28)29)9-11-18(20)21/h3-13H,1-2H3
InChIKeyCSEFOUFGLGSZHI-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.49
Rot. Bonds1

About 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione (PubChem CID 71039313) has the molecular formula C26H17F3O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
PubChem CID71039313
Molecular FormulaC26H17F3O5S
Molecular Weight498.48 g/mol
Exact Mass498.07
IUPAC Name2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2c3ccc(-c4ccccc4)cc3S(=O)c3cc(C(F)(F)F)ccc32)C(=O)O1
InChIInChI=1S/C26H17F3O5S/c1-25(2)33-23(30)22(24(31)34-25)21-17-10-8-15(14-6-4-3-5-7-14)12-19(17)35(32)20-13-16(26(27,28)29)9-11-18(20)21/h3-13H,1-2H3
InChIKeyCSEFOUFGLGSZHI-UHFFFAOYSA-N
XLogP5.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione 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 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione (CID 71039313) is 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2c3ccc(-c4ccccc4)cc3S(=O)c3cc(C(F)(F)F)ccc32)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
The InChIKey is CSEFOUFGLGSZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3O5S/c1-25(2)33-23(30)22(24(31)34-25)21-17-10-8-15(14-6-4-3-5-7-14)12-19(17)35(32)20-13-16(26(27,28)29)9-11-18(20)21/h3-13H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione has a molecular weight of 498.48 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 71039313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).