ethyl 2,4-dioxothiolane-3-carboxylate

C7H8O4S — CID 12583970

IUPACethyl 2,4-dioxothiolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)CSC1=O
InChIInChI=1S/C7H8O4S/c1-2-11-6(9)5-4(8)3-12-7(5)10/h5H,2-3H2,1H3
InChIKeyYNHUNZMRTXKNED-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.01
Rot. Bonds2

About ethyl 2,4-dioxothiolane-3-carboxylate

ethyl 2,4-dioxothiolane-3-carboxylate (PubChem CID 12583970) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is ethyl 2,4-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxothiolane-3-carboxylate
PubChem CID12583970
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Nameethyl 2,4-dioxothiolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)CSC1=O
InChIInChI=1S/C7H8O4S/c1-2-11-6(9)5-4(8)3-12-7(5)10/h5H,2-3H2,1H3
InChIKeyYNHUNZMRTXKNED-UHFFFAOYSA-N
XLogP0.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester
CID 98424
Ethyl 4-oxothiolane-3-carboxylate
CID 310629
Diethyl 2,2'-sulfanediylbis(3-oxobutanoate)
CID 230857
1,4-Anhydro-2,5-dideoxy-2-(methoxycarbonyl)-1-thiopent-3-ulose
CID 12658698
Ethyl 3-oxothiolane-2-carboxylate
CID 12716254
Ethyl 5-methyl-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458299
Butyl 4-oxothiolane-3-carboxylate
CID 21572524
Ethyl 2-(1,3-dithiolan-2-yl)-3-oxobutanoate
CID 12398077
Methyl 2-(1,3-dithiolan-2-yl)-3-oxobutanoate
CID 12398078
Bis(ethoxycarbonylacetylmethyl) sulfide
CID 121010469
Ethyl 3-oxo-2-[(propylsulfanyl)methyl]butanoate
CID 138376815
Ethyl 2-[(butylsulfanyl)methyl]-3-oxobutanoate
CID 138376840

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxothiolane-3-carboxylate?
The IUPAC name of ethyl 2,4-dioxothiolane-3-carboxylate (CID 12583970) is ethyl 2,4-dioxothiolane-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxothiolane-3-carboxylate?
The canonical SMILES for ethyl 2,4-dioxothiolane-3-carboxylate is CCOC(=O)C1C(=O)CSC1=O.
What is the InChIKey of ethyl 2,4-dioxothiolane-3-carboxylate?
The InChIKey is YNHUNZMRTXKNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-2-11-6(9)5-4(8)3-12-7(5)10/h5H,2-3H2,1H3.
What are the key properties of ethyl 2,4-dioxothiolane-3-carboxylate?
ethyl 2,4-dioxothiolane-3-carboxylate has a molecular weight of 188.20 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxothiolane-3-carboxylate is sourced from PubChem (CID 12583970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).