methyl 2,4-dioxo-4-thiophen-2-ylbutanoate

C9H8O4S — CID 2771673

IUPACmethyl 2,4-dioxo-4-thiophen-2-ylbutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cccs1
InChIInChI=1S/C9H8O4S/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3
InChIKeyNBLQZHPVSHJRML-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.06
Rot. Bonds4

About methyl 2,4-dioxo-4-thiophen-2-ylbutanoate

methyl 2,4-dioxo-4-thiophen-2-ylbutanoate (PubChem CID 2771673) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is methyl 2,4-dioxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 2,4-dioxo-4-thiophen-2-ylbutanoate
PubChem CID2771673
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Namemethyl 2,4-dioxo-4-thiophen-2-ylbutanoate
SMILESCOC(=O)C(=O)CC(=O)c1cccs1
InChIInChI=1S/C9H8O4S/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3
InChIKeyNBLQZHPVSHJRML-UHFFFAOYSA-N
XLogP1.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2,4-dioxo-4-thiophen-2-ylbutanoate?
The IUPAC name of methyl 2,4-dioxo-4-thiophen-2-ylbutanoate (CID 2771673) is methyl 2,4-dioxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for methyl 2,4-dioxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for methyl 2,4-dioxo-4-thiophen-2-ylbutanoate is COC(=O)C(=O)CC(=O)c1cccs1.
What is the InChIKey of methyl 2,4-dioxo-4-thiophen-2-ylbutanoate?
The InChIKey is NBLQZHPVSHJRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-4H,5H2,1H3.
What are the key properties of methyl 2,4-dioxo-4-thiophen-2-ylbutanoate?
methyl 2,4-dioxo-4-thiophen-2-ylbutanoate has a molecular weight of 212.23 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dioxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2771673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).