2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid

C12H20O5S — CID 62385348

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O5S/c13-12(14)11(7-9-1-4-17-5-2-9)10-3-6-18(15,16)8-10/h9-11H,1-8H2,(H,13,14)
InChIKeyCINYIUDPUPKAEO-UHFFFAOYSA-N
MW276.35 g/mol
LogP0.94
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid

2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid (PubChem CID 62385348) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid
PubChem CID62385348
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O5S/c13-12(14)11(7-9-1-4-17-5-2-9)10-3-6-18(15,16)8-10/h9-11H,1-8H2,(H,13,14)
InChIKeyCINYIUDPUPKAEO-UHFFFAOYSA-N
XLogP0.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 50.94
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-(oxan-4-yl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid (CID 62385348) is 2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid is O=C(O)C(CC1CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid?
The InChIKey is CINYIUDPUPKAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c13-12(14)11(7-9-1-4-17-5-2-9)10-3-6-18(15,16)8-10/h9-11H,1-8H2,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)propanoic acid has a molecular weight of 276.35 g/mol, XLogP of 0.94, 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-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 62385348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).