5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione

C15H20O3S — CID 2946235

IUPAC5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione
SMILESCCC1(CC)C(=O)C(C)(C)C(=O)OC1c1cccs1
InChIInChI=1S/C15H20O3S/c1-5-15(6-2)11(10-8-7-9-19-10)18-13(17)14(3,4)12(15)16/h7-9,11H,5-6H2,1-4H3
InChIKeyMWUSPJXCZHQICY-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.75
Rot. Bonds3

About 5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione

5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione (PubChem CID 2946235) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione.

Molecular Properties

Compound Name5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione
PubChem CID2946235
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione
SMILESCCC1(CC)C(=O)C(C)(C)C(=O)OC1c1cccs1
InChIInChI=1S/C15H20O3S/c1-5-15(6-2)11(10-8-7-9-19-10)18-13(17)14(3,4)12(15)16/h7-9,11H,5-6H2,1-4H3
InChIKeyMWUSPJXCZHQICY-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione?
The IUPAC name of 5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione (CID 2946235) is 5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione.
What is the SMILES notation for 5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione?
The canonical SMILES for 5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione is CCC1(CC)C(=O)C(C)(C)C(=O)OC1c1cccs1.
What is the InChIKey of 5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione?
The InChIKey is MWUSPJXCZHQICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-5-15(6-2)11(10-8-7-9-19-10)18-13(17)14(3,4)12(15)16/h7-9,11H,5-6H2,1-4H3.
What are the key properties of 5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione?
5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione has a molecular weight of 280.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-3,3-dimethyl-6-thiophen-2-yloxane-2,4-dione is sourced from PubChem (CID 2946235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).