ethyl 1,5-dioxothiane-2-carboxylate

C8H12O4S — CID 119053676

IUPACethyl 1,5-dioxothiane-2-carboxylate
SMILESCCOC(=O)C1CCC(=O)CS1=O
InChIInChI=1S/C8H12O4S/c1-2-12-8(10)7-4-3-6(9)5-13(7)11/h7H,2-5H2,1H3
InChIKeyVQZDVZCYJPNRTE-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.03
Rot. Bonds2

About ethyl 1,5-dioxothiane-2-carboxylate

ethyl 1,5-dioxothiane-2-carboxylate (PubChem CID 119053676) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is ethyl 1,5-dioxothiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dioxothiane-2-carboxylate
PubChem CID119053676
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Nameethyl 1,5-dioxothiane-2-carboxylate
SMILESCCOC(=O)C1CCC(=O)CS1=O
InChIInChI=1S/C8H12O4S/c1-2-12-8(10)7-4-3-6(9)5-13(7)11/h7H,2-5H2,1H3
InChIKeyVQZDVZCYJPNRTE-UHFFFAOYSA-N
XLogP0.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 5-oxotetrahydro-2H-thiopyran-2-carboxylate
CID 119053675
Ethyl 3-(2-acetyl-1,3-dithian-2-yl)propanoate
CID 134877658
ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate
CID 162416917
Ethyl 2-(3-oxobutyl)-1,3-dithiane-2-carboxylate
CID 10244467
3-Butyl-4,4-dioxo-1,4-oxathian-2-one;methane
CID 67879601
Ethyl 6-[dimethyl(oxo)-lambda6-sulfanylidene]-5-oxohexanoate
CID 90805052
Ethyl 2-acetylsulfanyl-5-oxohexanoate
CID 135171331
Ethyl 2-[2-(2-oxopropyl)-1,3-dithian-2-yl]acetate
CID 10825396
Ethyl 6-(oxan-4-ylsulfonyl)hexanoate
CID 64294574
Ethyl 6-(oxan-4-ylsulfinyl)hexanoate
CID 64294767
Methyl 3-(oxan-2-ylmethylsulfinyl)butanoate
CID 66114639
3-Butyl-4,4-dioxo-1,4-oxathian-2-one
CID 67879602

Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dioxothiane-2-carboxylate?
The IUPAC name of ethyl 1,5-dioxothiane-2-carboxylate (CID 119053676) is ethyl 1,5-dioxothiane-2-carboxylate.
What is the SMILES notation for ethyl 1,5-dioxothiane-2-carboxylate?
The canonical SMILES for ethyl 1,5-dioxothiane-2-carboxylate is CCOC(=O)C1CCC(=O)CS1=O.
What is the InChIKey of ethyl 1,5-dioxothiane-2-carboxylate?
The InChIKey is VQZDVZCYJPNRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-2-12-8(10)7-4-3-6(9)5-13(7)11/h7H,2-5H2,1H3.
What are the key properties of ethyl 1,5-dioxothiane-2-carboxylate?
ethyl 1,5-dioxothiane-2-carboxylate has a molecular weight of 204.25 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dioxothiane-2-carboxylate is sourced from PubChem (CID 119053676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).