ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate

C11H20O5S — CID 63166261

IUPACethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C11H20O5S/c1-4-16-10(12)9(8(2)3)11(13)5-6-17(14,15)7-11/h8-9,13H,4-7H2,1-3H3
InChIKeyDZQUXCZQCNVIEO-UHFFFAOYSA-N
MW264.34 g/mol
LogP0.37
Rot. Bonds4

About ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate

ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate (PubChem CID 63166261) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate
PubChem CID63166261
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Nameethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C11H20O5S/c1-4-16-10(12)9(8(2)3)11(13)5-6-17(14,15)7-11/h8-9,13H,4-7H2,1-3H3
InChIKeyDZQUXCZQCNVIEO-UHFFFAOYSA-N
XLogP0.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate (CID 63166261) is ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate is CCOC(=O)C(C(C)C)C1(O)CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate?
The InChIKey is DZQUXCZQCNVIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-4-16-10(12)9(8(2)3)11(13)5-6-17(14,15)7-11/h8-9,13H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate?
ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate has a molecular weight of 264.34 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)-3-methylbutanoate is sourced from PubChem (CID 63166261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).