Ethyl 3-(ethoxysulfinyl)propanoate

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
LogP0.30
Rot. Bonds7

About Ethyl 3-(ethoxysulfinyl)propanoate

Ethyl 3-(ethoxysulfinyl)propanoate (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-(ethoxysulfinyl)propanoate
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
XLogP0.30
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity157

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-(ethoxysulfinyl)propanoate?
The IUPAC name of Ethyl 3-(ethoxysulfinyl)propanoate (CID 3064500) is ethyl 3-ethoxysulfinylpropanoate.
What is the SMILES notation for Ethyl 3-(ethoxysulfinyl)propanoate?
The canonical SMILES for Ethyl 3-(ethoxysulfinyl)propanoate is CCOC(=O)CCS(=O)OCC.
What is the InChIKey of Ethyl 3-(ethoxysulfinyl)propanoate?
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-(ethoxysulfinyl)propanoate?
Ethyl 3-(ethoxysulfinyl)propanoate has a molecular weight of 194.25 g/mol, XLogP of 0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-(ethoxysulfinyl)propanoate is sourced from PubChem (CID 3064500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).