ethyl 2-oxo-3-sulfanylpropanoate

C5H8O3S — CID 542740

IUPACethyl 2-oxo-3-sulfanylpropanoate
SMILESCCOC(=O)C(=O)CS
InChIInChI=1S/C5H8O3S/c1-2-8-5(7)4(6)3-9/h9H,2-3H2,1H3
InChIKeyGDDJLKLSPDBRJL-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.05
Rot. Bonds3

About ethyl 2-oxo-3-sulfanylpropanoate

ethyl 2-oxo-3-sulfanylpropanoate (PubChem CID 542740) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is ethyl 2-oxo-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-oxo-3-sulfanylpropanoate
PubChem CID542740
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Nameethyl 2-oxo-3-sulfanylpropanoate
SMILESCCOC(=O)C(=O)CS
InChIInChI=1S/C5H8O3S/c1-2-8-5(7)4(6)3-9/h9H,2-3H2,1H3
InChIKeyGDDJLKLSPDBRJL-UHFFFAOYSA-N
XLogP0.05
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3-sulfanylpropanoate?
The IUPAC name of ethyl 2-oxo-3-sulfanylpropanoate (CID 542740) is ethyl 2-oxo-3-sulfanylpropanoate.
What is the SMILES notation for ethyl 2-oxo-3-sulfanylpropanoate?
The canonical SMILES for ethyl 2-oxo-3-sulfanylpropanoate is CCOC(=O)C(=O)CS.
What is the InChIKey of ethyl 2-oxo-3-sulfanylpropanoate?
The InChIKey is GDDJLKLSPDBRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-2-8-5(7)4(6)3-9/h9H,2-3H2,1H3.
What are the key properties of ethyl 2-oxo-3-sulfanylpropanoate?
ethyl 2-oxo-3-sulfanylpropanoate has a molecular weight of 148.18 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-sulfanylpropanoate is sourced from PubChem (CID 542740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).