methyl 3-oxo-3-thiophen-2-ylpropanoate

C8H8O3S — CID 2760275

IUPACmethyl 3-oxo-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(=O)c1cccs1
InChIInChI=1S/C8H8O3S/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4H,5H2,1H3
InChIKeyDNCOUBWXEBETIP-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.49
Rot. Bonds3

About methyl 3-oxo-3-thiophen-2-ylpropanoate

methyl 3-oxo-3-thiophen-2-ylpropanoate (PubChem CID 2760275) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is methyl 3-oxo-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-thiophen-2-ylpropanoate
PubChem CID2760275
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Namemethyl 3-oxo-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(=O)c1cccs1
InChIInChI=1S/C8H8O3S/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4H,5H2,1H3
InChIKeyDNCOUBWXEBETIP-UHFFFAOYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.49
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 methyl 3-oxo-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-oxo-3-thiophen-2-ylpropanoate (CID 2760275) is methyl 3-oxo-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-oxo-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-oxo-3-thiophen-2-ylpropanoate is COC(=O)CC(=O)c1cccs1.
What is the InChIKey of methyl 3-oxo-3-thiophen-2-ylpropanoate?
The InChIKey is DNCOUBWXEBETIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4H,5H2,1H3.
What are the key properties of methyl 3-oxo-3-thiophen-2-ylpropanoate?
methyl 3-oxo-3-thiophen-2-ylpropanoate has a molecular weight of 184.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 2760275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).