ethyl 3-hydroxy-3-thiophen-2-ylpropanoate

C9H12O3S — CID 11252640

IUPACethyl 3-hydroxy-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)CC(O)c1cccs1
InChIInChI=1S/C9H12O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5,7,10H,2,6H2,1H3
InChIKeyDWGLMTZYPUURJG-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.73
Rot. Bonds4

About ethyl 3-hydroxy-3-thiophen-2-ylpropanoate

ethyl 3-hydroxy-3-thiophen-2-ylpropanoate (PubChem CID 11252640) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-thiophen-2-ylpropanoate
PubChem CID11252640
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Nameethyl 3-hydroxy-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)CC(O)c1cccs1
InChIInChI=1S/C9H12O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5,7,10H,2,6H2,1H3
InChIKeyDWGLMTZYPUURJG-UHFFFAOYSA-N
XLogP1.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-thiophen-2-ylpropanoate?
The IUPAC name of ethyl 3-hydroxy-3-thiophen-2-ylpropanoate (CID 11252640) is ethyl 3-hydroxy-3-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl 3-hydroxy-3-thiophen-2-ylpropanoate is CCOC(=O)CC(O)c1cccs1.
What is the InChIKey of ethyl 3-hydroxy-3-thiophen-2-ylpropanoate?
The InChIKey is DWGLMTZYPUURJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5,7,10H,2,6H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-thiophen-2-ylpropanoate?
ethyl 3-hydroxy-3-thiophen-2-ylpropanoate has a molecular weight of 200.26 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 11252640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).