ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate

C10H16O5S — CID 3113638

IUPACethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O5S/c1-3-15-10(12)9(7(2)11)8-4-5-16(13,14)6-8/h8-9H,3-6H2,1-2H3
InChIKeyWINWJOBODCLFQL-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.19
Rot. Bonds4

About ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate

ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate (PubChem CID 3113638) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
PubChem CID3113638
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Nameethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O5S/c1-3-15-10(12)9(7(2)11)8-4-5-16(13,14)6-8/h8-9H,3-6H2,1-2H3
InChIKeyWINWJOBODCLFQL-UHFFFAOYSA-N
XLogP0.19
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate
CID 290012
Diethyl 2-{4-[2-ethoxy-1-(ethoxycarbonyl)-2-oxoethyl]-1,1-dioxidotetrahydro-3-thienyl}malonate
CID 3799111
tetraethyl 2,2'-((3S,4S)-1,1-dioxidotetrahydrothiophene-3,4-diyl)dimalonate
CID 658020
Ethyl 1,1,5-trioxo-1lambda6-thiepane-4-carboxylate
CID 12332015
2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229
Diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate
CID 103972505
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
CID 103973450
Ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate
CID 115337137
Methyl 2-[4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 5003631
Ethyl 2-ethyl-4-oxothiolane-3-carboxylate
CID 13442801
Propyl 4-ethyl-3-oxothiolane-2-carboxylate
CID 18434824
(1,1-Dioxothiolan-3-yl) 2-methylhexanoate
CID 156331040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate (CID 3113638) is ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate?
The InChIKey is WINWJOBODCLFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-3-15-10(12)9(7(2)11)8-4-5-16(13,14)6-8/h8-9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate?
ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate has a molecular weight of 248.30 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate is sourced from PubChem (CID 3113638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).