2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione

C11H10O4S — CID 719084

IUPAC2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccs2)C(=O)O1
InChIInChI=1S/C11H10O4S/c1-11(2)14-9(12)8(10(13)15-11)6-7-4-3-5-16-7/h3-6H,1-2H3
InChIKeyNUWFXIJTIAJXML-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.97
Rot. Bonds1

About 2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione (PubChem CID 719084) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione
PubChem CID719084
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccs2)C(=O)O1
InChIInChI=1S/C11H10O4S/c1-11(2)14-9(12)8(10(13)15-11)6-7-4-3-5-16-7/h3-6H,1-2H3
InChIKeyNUWFXIJTIAJXML-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.97
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'}

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Related Compounds

1,3-Diethyl 2-(2-thienylmethylene)propanedioate
CID 34880
dimethyl 2-((2E)-2-methyl-3-(2-thienyl)prop-2-enylidene)propane-1,3-dioate
CID 5403792
4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
2,2-Dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
CID 2740391
1,3-Dioxolane-4,6-dione, 2,2-dimethyl-5-(5-methyl-2-thienylideno)-
CID 591564
Dimethyl [3-(2-thienyl)-2-propen-1-ylidene]malonate
CID 781578
tert-butyl (2E)-3-(thiophen-2-yl)prop-2-enoate
CID 12129173
1,3-Dimethyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12581022
3-(Thiophen-2-ylmethylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 704139
2,2-Dimethyl-5-((3-methyl-2-thienyl)methylene)-1,3-dioxane-4,6-dione
CID 2740483
2,2-Dimethyl-5-[(phenylsulfanyl)methylene]-1,3-dioxane-4,6-dione
CID 1489449
2,2-Dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
CID 10062425

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione (CID 719084) is 2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cccs2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
The InChIKey is NUWFXIJTIAJXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c1-11(2)14-9(12)8(10(13)15-11)6-7-4-3-5-16-7/h3-6H,1-2H3.
What are the key properties of 2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione has a molecular weight of 238.26 g/mol, XLogP of 1.97, 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-(thiophen-2-ylmethylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 719084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).