ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate

C12H18O6S — CID 121010469

IUPACethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSCC(=O)CC(=O)OCC
InChIInChI=1S/C12H18O6S/c1-3-17-11(15)5-9(13)7-19-8-10(14)6-12(16)18-4-2/h3-8H2,1-2H3
InChIKeyPYIXNWIZOJYKAS-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.76
Rot. Bonds10

About ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate

ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate (PubChem CID 121010469) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate
PubChem CID121010469
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Nameethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSCC(=O)CC(=O)OCC
InChIInChI=1S/C12H18O6S/c1-3-17-11(15)5-9(13)7-19-8-10(14)6-12(16)18-4-2/h3-8H2,1-2H3
InChIKeyPYIXNWIZOJYKAS-UHFFFAOYSA-N
XLogP0.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
2,3-Dimercaptopropan-1-ol tributyrate
CID 194061
Ethyl 3-(ethylthio)butyrate
CID 3021670
Butanoic acid, 3-oxo-, thiodi-2,1-ethanediyl ester
CID 120032
Diethyl 2,2'-sulfanediylbis(3-oxobutanoate)
CID 230857
Ethyl 2,4-dioxothiolane-3-carboxylate
CID 12583970
2-(Methylsulfanyl)ethyl 3-oxobutanoate
CID 13861148
Ethyl 4-(ethylsulfanyl)-3-oxobutanoate
CID 54370992
3-Acetyl-4-ethyl-6-methyl-5,6-dihydro-2H-1,4lambda(4)-oxathiin-2-one
CID 434306
Ethyl 3-(4-ethoxy-4-oxobutan-2-yl)sulfanylbutanoate
CID 240317
2-(2-Butanoyloxyethylsulfanyl)ethyl butanoate
CID 250112
Diethyl 4,4'-sulfanediyldibutanoate
CID 286338

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate (CID 121010469) is ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate?
The InChIKey is PYIXNWIZOJYKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S/c1-3-17-11(15)5-9(13)7-19-8-10(14)6-12(16)18-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate?
ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate has a molecular weight of 290.34 g/mol, XLogP of 0.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxy-2,4-dioxobutyl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 121010469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).