3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid

C11H18O5S — CID 78991883

IUPAC3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCOCC2)CCS(=O)(=O)C1
InChIInChI=1S/C11H18O5S/c12-10(13)11(3-6-17(14,15)8-11)7-9-1-4-16-5-2-9/h9H,1-8H2,(H,12,13)
InChIKeyAJBYABWTLXIOSV-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.69
Rot. Bonds3

About 3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid

3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 78991883) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID78991883
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCOCC2)CCS(=O)(=O)C1
InChIInChI=1S/C11H18O5S/c12-10(13)11(3-6-17(14,15)8-11)7-9-1-4-16-5-2-9/h9H,1-8H2,(H,12,13)
InChIKeyAJBYABWTLXIOSV-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid (CID 78991883) is 3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(CC2CCOCC2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is AJBYABWTLXIOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c12-10(13)11(3-6-17(14,15)8-11)7-9-1-4-16-5-2-9/h9H,1-8H2,(H,12,13).
What are the key properties of 3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 78991883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).