ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate

C11H20O5S — CID 62399015

IUPACethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C11H20O5S/c1-4-16-9(12)10(2,3)11(13)5-7-17(14,15)8-6-11/h13H,4-8H2,1-3H3
InChIKeyHWMBIJLTSAOTSW-UHFFFAOYSA-N
MW264.34 g/mol
LogP0.52
Rot. Bonds3

About ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate

ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate (PubChem CID 62399015) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate
PubChem CID62399015
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Nameethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C11H20O5S/c1-4-16-9(12)10(2,3)11(13)5-7-17(14,15)8-6-11/h13H,4-8H2,1-3H3
InChIKeyHWMBIJLTSAOTSW-UHFFFAOYSA-N
XLogP0.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate 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-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate (CID 62399015) is ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)C1(O)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate?
The InChIKey is HWMBIJLTSAOTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-4-16-9(12)10(2,3)11(13)5-7-17(14,15)8-6-11/h13H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate?
ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate has a molecular weight of 264.34 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxy-1,1-dioxothian-4-yl)-2-methylpropanoate is sourced from PubChem (CID 62399015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).