lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate

C11H11LiO4S — CID 24805542

IUPAClithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)C(=O)[C-](C)C(=O)c1cccs1.[Li+]
InChIInChI=1S/C11H11O4S.Li/c1-3-15-11(14)10(13)7(2)9(12)8-5-4-6-16-8;/h4-6H,3H2,1-2H3;/q-1;+1
InChIKeyAIWLQSWWHXXXGE-UHFFFAOYSA-N
MW246.21 g/mol
LogP-1.34
Rot. Bonds5

About lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate

lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate (PubChem CID 24805542) has the molecular formula C11H11LiO4S and a molecular weight of 246.21 g/mol. Its IUPAC name is lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namelithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate
PubChem CID24805542
Molecular FormulaC11H11LiO4S
Molecular Weight246.21 g/mol
Exact Mass246.05
IUPAC Namelithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)C(=O)[C-](C)C(=O)c1cccs1.[Li+]
InChIInChI=1S/C11H11O4S.Li/c1-3-15-11(14)10(13)7(2)9(12)8-5-4-6-16-8;/h4-6H,3H2,1-2H3;/q-1;+1
InChIKeyAIWLQSWWHXXXGE-UHFFFAOYSA-N
XLogP-1.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lithium;bis(trimethylsilyl)azanide;ethyl 2-thiophen-2-ylbut-2-enoate
CID 173369707
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethoxycarbonyl thiophene-2-carboxylate
CID 174341165
ethyl 2-[propan-2-yl(thiophene-2-carbonyl)amino]acetate
CID 54896878
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
2-ethoxy-1-thiophen-2-ylethanone
CID 43799570
(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497
1-thiophen-2-ylpropan-1-one
CID 26179
ethyl 2-(2-methoxyphenyl)imino-2-thiophen-2-ylacetate
CID 13255863

Frequently Asked Questions

What is the IUPAC name of lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate?
The IUPAC name of lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate (CID 24805542) is lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate is CCOC(=O)C(=O)[C-](C)C(=O)c1cccs1.[Li+].
What is the InChIKey of lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate?
The InChIKey is AIWLQSWWHXXXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11O4S.Li/c1-3-15-11(14)10(13)7(2)9(12)8-5-4-6-16-8;/h4-6H,3H2,1-2H3;/q-1;+1.
What are the key properties of lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate?
lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate has a molecular weight of 246.21 g/mol, XLogP of -1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 24805542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).