ethyl 3-ethoxysulfinylpropanoate

C7H14O4S — CID 3064500

IUPACethyl 3-ethoxysulfinylpropanoate
SMILESCCOC(=O)CCS(=O)OCC
InChIInChI=1S/C7H14O4S/c1-3-10-7(8)5-6-12(9)11-4-2/h3-6H2,1-2H3
InChIKeyHRIHIVUMLMAKQL-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.64
Rot. Bonds6

About ethyl 3-ethoxysulfinylpropanoate

ethyl 3-ethoxysulfinylpropanoate (PubChem CID 3064500) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is ethyl 3-ethoxysulfinylpropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxysulfinylpropanoate
PubChem CID3064500
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Nameethyl 3-ethoxysulfinylpropanoate
SMILESCCOC(=O)CCS(=O)OCC
InChIInChI=1S/C7H14O4S/c1-3-10-7(8)5-6-12(9)11-4-2/h3-6H2,1-2H3
InChIKeyHRIHIVUMLMAKQL-UHFFFAOYSA-N
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxysulfinylpropanoate?
The IUPAC name of ethyl 3-ethoxysulfinylpropanoate (CID 3064500) is ethyl 3-ethoxysulfinylpropanoate.
What is the SMILES notation for ethyl 3-ethoxysulfinylpropanoate?
The canonical SMILES for ethyl 3-ethoxysulfinylpropanoate is CCOC(=O)CCS(=O)OCC.
What is the InChIKey of ethyl 3-ethoxysulfinylpropanoate?
The InChIKey is HRIHIVUMLMAKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-10-7(8)5-6-12(9)11-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 3-ethoxysulfinylpropanoate?
ethyl 3-ethoxysulfinylpropanoate has a molecular weight of 194.25 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxysulfinylpropanoate is sourced from PubChem (CID 3064500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).