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

C12H12O4S2 — CID 2740391

IUPAC2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCSc1ccc(C=C2C(=O)OC(C)(C)OC2=O)s1
InChIInChI=1S/C12H12O4S2/c1-12(2)15-10(13)8(11(14)16-12)6-7-4-5-9(17-3)18-7/h4-6H,1-3H3
InChIKeyPQLNKEIQOHVVJA-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.69
Rot. Bonds2

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

2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 2740391) has the molecular formula C12H12O4S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID2740391
Molecular FormulaC12H12O4S2
Molecular Weight284.36 g/mol
Exact Mass284.02
IUPAC Name2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESCSc1ccc(C=C2C(=O)OC(C)(C)OC2=O)s1
InChIInChI=1S/C12H12O4S2/c1-12(2)15-10(13)8(11(14)16-12)6-7-4-5-9(17-3)18-7/h4-6H,1-3H3
InChIKeyPQLNKEIQOHVVJA-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione (CID 2740391) is 2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione is CSc1ccc(C=C2C(=O)OC(C)(C)OC2=O)s1.
What is the InChIKey of 2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is PQLNKEIQOHVVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S2/c1-12(2)15-10(13)8(11(14)16-12)6-7-4-5-9(17-3)18-7/h4-6H,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 284.36 g/mol, XLogP of 2.69, 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-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 2740391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).