ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate

C10H16O4S — CID 173425725

IUPACethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate
SMILESCCOC(=O)C=CSC(C)C(=O)OCC
InChIInChI=1S/C10H16O4S/c1-4-13-9(11)6-7-15-8(3)10(12)14-5-2/h6-8H,4-5H2,1-3H3
InChIKeyOKIKISXSYLOCFI-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.75
Rot. Bonds6

About ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate

ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate (PubChem CID 173425725) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate
PubChem CID173425725
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Nameethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate
SMILESCCOC(=O)C=CSC(C)C(=O)OCC
InChIInChI=1S/C10H16O4S/c1-4-13-9(11)6-7-15-8(3)10(12)14-5-2/h6-8H,4-5H2,1-3H3
InChIKeyOKIKISXSYLOCFI-UHFFFAOYSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate (CID 173425725) is ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate is CCOC(=O)C=CSC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate?
The InChIKey is OKIKISXSYLOCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-4-13-9(11)6-7-15-8(3)10(12)14-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate?
ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate has a molecular weight of 232.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate is sourced from PubChem (CID 173425725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).