2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid

C11H20O5S — CID 65180988

IUPAC2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid
SMILESCCOCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O5S/c1-2-16-6-3-4-10(11(12)13)9-5-7-17(14,15)8-9/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyWXERZCODTBPLMW-UHFFFAOYSA-N
MW264.34 g/mol
LogP0.94
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid

2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid (PubChem CID 65180988) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid
PubChem CID65180988
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid
SMILESCCOCCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O5S/c1-2-16-6-3-4-10(11(12)13)9-5-7-17(14,15)8-9/h9-10H,2-8H2,1H3,(H,12,13)
InChIKeyWXERZCODTBPLMW-UHFFFAOYSA-N
XLogP0.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid (CID 65180988) is 2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid is CCOCCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid?
The InChIKey is WXERZCODTBPLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-2-16-6-3-4-10(11(12)13)9-5-7-17(14,15)8-9/h9-10H,2-8H2,1H3,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-5-ethoxypentanoic acid has a molecular weight of 264.34 g/mol, XLogP of 0.94, 7 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)-5-ethoxypentanoic acid is sourced from PubChem (CID 65180988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).