2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid

C11H20O6S — CID 79419083

IUPAC2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid
SMILESCCOCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O6S/c1-2-17-6-9(12)5-10(11(13)14)8-3-4-18(15,16)7-8/h8-10,12H,2-7H2,1H3,(H,13,14)
InChIKeyTZBKIPCEZPSZAA-UHFFFAOYSA-N
MW280.34 g/mol
LogP-0.09
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid

2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid (PubChem CID 79419083) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid
PubChem CID79419083
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid
SMILESCCOCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O6S/c1-2-17-6-9(12)5-10(11(13)14)8-3-4-18(15,16)7-8/h8-10,12H,2-7H2,1H3,(H,13,14)
InChIKeyTZBKIPCEZPSZAA-UHFFFAOYSA-N
XLogP-0.09
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid (CID 79419083) is 2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid is CCOCC(O)CC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid?
The InChIKey is TZBKIPCEZPSZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6S/c1-2-17-6-9(12)5-10(11(13)14)8-3-4-18(15,16)7-8/h8-10,12H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid has a molecular weight of 280.34 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-ethoxy-4-hydroxypentanoic acid is sourced from PubChem (CID 79419083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).