[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate

C11H18O6S — CID 166570820

IUPAC[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18O6S/c1-3-8(2)11(13)16-6-10(12)17-9-4-5-18(14,15)7-9/h8-9H,3-7H2,1-2H3
InChIKeyMOBZBLIZHLKYRM-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.31
Rot. Bonds5

About [2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate

[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate (PubChem CID 166570820) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is [2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
PubChem CID166570820
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18O6S/c1-3-8(2)11(13)16-6-10(12)17-9-4-5-18(14,15)7-9/h8-9H,3-7H2,1-2H3
InChIKeyMOBZBLIZHLKYRM-UHFFFAOYSA-N
XLogP0.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate (CID 166570820) is [2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)OC1CCS(=O)(=O)C1.
What is the InChIKey of [2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate?
The InChIKey is MOBZBLIZHLKYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S/c1-3-8(2)11(13)16-6-10(12)17-9-4-5-18(14,15)7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of [2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate?
[2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate has a molecular weight of 278.33 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxothiolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 166570820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).