tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate

C11H12O4S — CID 10681499

IUPACtert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)C(=O)C(=O)c1cccs1
InChIInChI=1S/C11H12O4S/c1-11(2,3)15-10(14)9(13)8(12)7-5-4-6-16-7/h4-6H,1-3H3
InChIKeyLEWUBFWCEQJILC-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate

tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate (PubChem CID 10681499) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate
PubChem CID10681499
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Nametert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)C(=O)C(=O)c1cccs1
InChIInChI=1S/C11H12O4S/c1-11(2,3)15-10(14)9(13)8(12)7-5-4-6-16-7/h4-6H,1-3H3
InChIKeyLEWUBFWCEQJILC-UHFFFAOYSA-N
XLogP1.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate?
The IUPAC name of tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate (CID 10681499) is tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate.
What is the SMILES notation for tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate?
The canonical SMILES for tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate is CC(C)(C)OC(=O)C(=O)C(=O)c1cccs1.
What is the InChIKey of tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate?
The InChIKey is LEWUBFWCEQJILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-11(2,3)15-10(14)9(13)8(12)7-5-4-6-16-7/h4-6H,1-3H3.
What are the key properties of tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate?
tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate has a molecular weight of 240.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dioxo-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 10681499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).