ethyl 4-ethylsulfanyl-4-oxobutanoate

C8H14O3S — CID 13198662

IUPACethyl 4-ethylsulfanyl-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)SCC
InChIInChI=1S/C8H14O3S/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
InChIKeyNPHUEOMSCDSENA-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.61
Rot. Bonds5

About ethyl 4-ethylsulfanyl-4-oxobutanoate

ethyl 4-ethylsulfanyl-4-oxobutanoate (PubChem CID 13198662) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is ethyl 4-ethylsulfanyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-ethylsulfanyl-4-oxobutanoate
PubChem CID13198662
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameethyl 4-ethylsulfanyl-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)SCC
InChIInChI=1S/C8H14O3S/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
InChIKeyNPHUEOMSCDSENA-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethylsulfanyl-4-oxobutanoate?
The IUPAC name of ethyl 4-ethylsulfanyl-4-oxobutanoate (CID 13198662) is ethyl 4-ethylsulfanyl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-ethylsulfanyl-4-oxobutanoate?
The canonical SMILES for ethyl 4-ethylsulfanyl-4-oxobutanoate is CCOC(=O)CCC(=O)SCC.
What is the InChIKey of ethyl 4-ethylsulfanyl-4-oxobutanoate?
The InChIKey is NPHUEOMSCDSENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 4-ethylsulfanyl-4-oxobutanoate?
ethyl 4-ethylsulfanyl-4-oxobutanoate has a molecular weight of 190.26 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethylsulfanyl-4-oxobutanoate is sourced from PubChem (CID 13198662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).