2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione

C12H12O4S2 — CID 10062425

IUPAC2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCSC(=C1C(=O)OC(C)(C)OC1=O)c1cccs1
InChIInChI=1S/C12H12O4S2/c1-12(2)15-10(13)8(11(14)16-12)9(17-3)7-5-4-6-18-7/h4-6H,1-3H3
InChIKeyCRFBXJDACUIOJQ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.66
Rot. Bonds2

About 2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 10062425) has the molecular formula C12H12O4S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID10062425
Molecular FormulaC12H12O4S2
Molecular Weight284.36 g/mol
Exact Mass284.02
IUPAC Name2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCSC(=C1C(=O)OC(C)(C)OC1=O)c1cccs1
InChIInChI=1S/C12H12O4S2/c1-12(2)15-10(13)8(11(14)16-12)9(17-3)7-5-4-6-18-7/h4-6H,1-3H3
InChIKeyCRFBXJDACUIOJQ-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[methylsulfanyl(thiophen-2-yl)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

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
2,2-Dimethyl-5-(2-thienylmethylene)-1,3-dioxane-4,6-dione
CID 719084
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
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
methyl 4-(methylthio)-2-oxo-6-(thiophen-2-yl)-2H-pyran-3-carboxylate
CID 11277525
8-(Thiophen-2-ylmethylidene)-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 765989

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione (CID 10062425) is 2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione is CSC(=C1C(=O)OC(C)(C)OC1=O)c1cccs1.
What is the InChIKey of 2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is CRFBXJDACUIOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S2/c1-12(2)15-10(13)8(11(14)16-12)9(17-3)7-5-4-6-18-7/h4-6H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 284.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[methylsulfanyl(thiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10062425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).