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

C8H12O4S — CID 124676771

IUPACethyl (1R,2S)-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+/m0/s1
InChIKeyVQZDVZCYJPNRTE-WPPNPWJKSA-N
MW204.25 g/mol
LogP0.03
Rot. Bonds2

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

ethyl (1R,2S)-1,5-dioxothiane-2-carboxylate (PubChem CID 124676771) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is ethyl (1R,2S)-1,5-dioxothiane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-1,5-dioxothiane-2-carboxylate
PubChem CID124676771
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Nameethyl (1R,2S)-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+/m0/s1
InChIKeyVQZDVZCYJPNRTE-WPPNPWJKSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-1,5-dioxothiane-2-carboxylate?
The IUPAC name of ethyl (1R,2S)-1,5-dioxothiane-2-carboxylate (CID 124676771) is ethyl (1R,2S)-1,5-dioxothiane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-1,5-dioxothiane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S)-1,5-dioxothiane-2-carboxylate is CCOC(=O)[C@@H]1CCC(=O)C[S@]1=O.
What is the InChIKey of ethyl (1R,2S)-1,5-dioxothiane-2-carboxylate?
The InChIKey is VQZDVZCYJPNRTE-WPPNPWJKSA-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+/m0/s1.
What are the key properties of ethyl (1R,2S)-1,5-dioxothiane-2-carboxylate?
ethyl (1R,2S)-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,2S)-1,5-dioxothiane-2-carboxylate is sourced from PubChem (CID 124676771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).