2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione

C16H18O4S — CID 11702253

IUPAC2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione
SMILESCC(C)c1ccc(SC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H18O4S/c1-10(2)11-5-7-12(8-6-11)21-9-13-14(17)19-16(3,4)20-15(13)18/h5-10H,1-4H3
InChIKeyDLLIETNKJLBTCA-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.62
Rot. Bonds3

About 2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione (PubChem CID 11702253) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione
PubChem CID11702253
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione
SMILESCC(C)c1ccc(SC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H18O4S/c1-10(2)11-5-7-12(8-6-11)21-9-13-14(17)19-16(3,4)20-15(13)18/h5-10H,1-4H3
InChIKeyDLLIETNKJLBTCA-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.62
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-propan-2-ylphenyl)sulfanylmethylidene]-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-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione (CID 11702253) is 2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione is CC(C)c1ccc(SC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione?
The InChIKey is DLLIETNKJLBTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-10(2)11-5-7-12(8-6-11)21-9-13-14(17)19-16(3,4)20-15(13)18/h5-10H,1-4H3.
What are the key properties of 2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione has a molecular weight of 306.38 g/mol, XLogP of 3.62, 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-propan-2-ylphenyl)sulfanylmethylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 11702253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).