2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione

C14H12F3NO4S — CID 168541144

IUPAC2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(SC(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C14H12F3NO4S/c1-13(2)21-11(19)10(12(20)22-13)7-18-8-4-3-5-9(6-8)23-14(15,16)17/h3-7,18H,1-2H3
InChIKeyWVUJWLZHJNUUIQ-UHFFFAOYSA-N
MW347.31 g/mol
LogP3.43
Rot. Bonds3

About 2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168541144) has the molecular formula C14H12F3NO4S and a molecular weight of 347.31 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168541144
Molecular FormulaC14H12F3NO4S
Molecular Weight347.31 g/mol
Exact Mass347.04
IUPAC Name2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(SC(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C14H12F3NO4S/c1-13(2)21-11(19)10(12(20)22-13)7-18-8-4-3-5-9(6-8)23-14(15,16)17/h3-7,18H,1-2H3
InChIKeyWVUJWLZHJNUUIQ-UHFFFAOYSA-N
XLogP3.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168541144) is 2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(SC(F)(F)F)c2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is WVUJWLZHJNUUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4S/c1-13(2)21-11(19)10(12(20)22-13)7-18-8-4-3-5-9(6-8)23-14(15,16)17/h3-7,18H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 347.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[3-(trifluoromethylsulfanyl)anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168541144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).