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

C12H12O4S — CID 2740483

IUPAC2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccsc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H12O4S/c1-7-4-5-17-9(7)6-8-10(13)15-12(2,3)16-11(8)14/h4-6H,1-3H3
InChIKeyRUBLAUURUZRJFD-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.28
Rot. Bonds1

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

2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 2740483) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID2740483
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccsc1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C12H12O4S/c1-7-4-5-17-9(7)6-8-10(13)15-12(2,3)16-11(8)14/h4-6H,1-3H3
InChIKeyRUBLAUURUZRJFD-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione (CID 2740483) is 2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione is Cc1ccsc1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is RUBLAUURUZRJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-7-4-5-17-9(7)6-8-10(13)15-12(2,3)16-11(8)14/h4-6H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 252.29 g/mol, XLogP of 2.28, 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-[(3-methylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2740483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).