ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate

C11H20O4S — CID 575550

IUPACethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate
SMILESCCOC(=O)CCC(C)SCC(=O)OCC
InChIInChI=1S/C11H20O4S/c1-4-14-10(12)7-6-9(3)16-8-11(13)15-5-2/h9H,4-8H2,1-3H3
InChIKeyADEVUMSKUFQWSV-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.01
Rot. Bonds8

About ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate

ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate (PubChem CID 575550) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate
PubChem CID575550
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate
SMILESCCOC(=O)CCC(C)SCC(=O)OCC
InChIInChI=1S/C11H20O4S/c1-4-14-10(12)7-6-9(3)16-8-11(13)15-5-2/h9H,4-8H2,1-3H3
InChIKeyADEVUMSKUFQWSV-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate (CID 575550) is ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate is CCOC(=O)CCC(C)SCC(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate?
The InChIKey is ADEVUMSKUFQWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-4-14-10(12)7-6-9(3)16-8-11(13)15-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate?
ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate has a molecular weight of 248.34 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)sulfanylpentanoate is sourced from PubChem (CID 575550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).