2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid

C11H18O5S — CID 55091625

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid
SMILESO=C(O)C(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18O5S/c12-11(13)10(6-9-2-1-4-16-9)8-3-5-17(14,15)7-8/h8-10H,1-7H2,(H,12,13)
InChIKeyAJEVKCBJXRLODE-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.69
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid

2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid (PubChem CID 55091625) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid
PubChem CID55091625
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid
SMILESO=C(O)C(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18O5S/c12-11(13)10(6-9-2-1-4-16-9)8-3-5-17(14,15)7-8/h8-10H,1-7H2,(H,12,13)
InChIKeyAJEVKCBJXRLODE-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid (CID 55091625) is 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid is O=C(O)C(CC1CCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid?
The InChIKey is AJEVKCBJXRLODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c12-11(13)10(6-9-2-1-4-16-9)8-3-5-17(14,15)7-8/h8-10H,1-7H2,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-2-yl)propanoic acid is sourced from PubChem (CID 55091625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).