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

C20H18O5S — CID 168598871

IUPAC2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCS(=O)c1ccccc1-c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H18O5S/c1-20(2)24-18(21)16(19(22)25-20)12-13-8-10-14(11-9-13)15-6-4-5-7-17(15)26(3)23/h4-12H,1-3H3
InChIKeyFYKICRHMXUZWMX-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.31
Rot. Bonds3

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

2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168598871) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168598871
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Name2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCS(=O)c1ccccc1-c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C20H18O5S/c1-20(2)24-18(21)16(19(22)25-20)12-13-8-10-14(11-9-13)15-6-4-5-7-17(15)26(3)23/h4-12H,1-3H3
InChIKeyFYKICRHMXUZWMX-UHFFFAOYSA-N
XLogP3.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-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-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168598871) is 2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione is CS(=O)c1ccccc1-c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FYKICRHMXUZWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S/c1-20(2)24-18(21)16(19(22)25-20)12-13-8-10-14(11-9-13)15-6-4-5-7-17(15)26(3)23/h4-12H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 370.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).