ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate

C8H12O4S — CID 124676772

IUPACethyl (1R,2R)-1,5-dioxothiane-2-carboxylate
SMILESCCOC(=O)[C@H]1CCC(=O)C[S@]1=O
InChIInChI=1S/C8H12O4S/c1-2-12-8(10)7-4-3-6(9)5-13(7)11/h7H,2-5H2,1H3/t7-,13-/m1/s1
InChIKeyVQZDVZCYJPNRTE-FUXBKTLASA-N
MW204.25 g/mol
LogP0.03
Rot. Bonds2

About ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate

ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate (PubChem CID 124676772) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R)-1,5-dioxothiane-2-carboxylate
PubChem CID124676772
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Nameethyl (1R,2R)-1,5-dioxothiane-2-carboxylate
SMILESCCOC(=O)[C@H]1CCC(=O)C[S@]1=O
InChIInChI=1S/C8H12O4S/c1-2-12-8(10)7-4-3-6(9)5-13(7)11/h7H,2-5H2,1H3/t7-,13-/m1/s1
InChIKeyVQZDVZCYJPNRTE-FUXBKTLASA-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

diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl 1-(4-oxocyclohexyl)piperidine-4-carboxylate
CID 169225994
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
ethyl N-(4-oxocyclohexyl)carbamate
CID 12546192
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
ethyl 5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 73030532

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate?
The IUPAC name of ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate (CID 124676772) is ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate is CCOC(=O)[C@H]1CCC(=O)C[S@]1=O.
What is the InChIKey of ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate?
The InChIKey is VQZDVZCYJPNRTE-FUXBKTLASA-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/t7-,13-/m1/s1.
What are the key properties of ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate?
ethyl (1R,2R)-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 (1R,2R)-1,5-dioxothiane-2-carboxylate is sourced from PubChem (CID 124676772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).