3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid

C8H14O5S — CID 78991850

IUPAC3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c1-13-4-2-8(7(9)10)3-5-14(11,12)6-8/h2-6H2,1H3,(H,9,10)
InChIKeyCJLMYJRCDHIBDT-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.09
Rot. Bonds4

About 3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid

3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 78991850) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID78991850
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESCOCCC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c1-13-4-2-8(7(9)10)3-5-14(11,12)6-8/h2-6H2,1H3,(H,9,10)
InChIKeyCJLMYJRCDHIBDT-UHFFFAOYSA-N
XLogP-0.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid (CID 78991850) is 3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid is COCCC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is CJLMYJRCDHIBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-13-4-2-8(7(9)10)3-5-14(11,12)6-8/h2-6H2,1H3,(H,9,10).
What are the key properties of 3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid?
3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 222.26 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 78991850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).