ethyl 2-(1,1-dioxothian-4-yl)oxyacetate

C9H16O5S — CID 166884865

IUPACethyl 2-(1,1-dioxothian-4-yl)oxyacetate
SMILESCCOC(=O)COC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O5S/c1-2-13-9(10)7-14-8-3-5-15(11,12)6-4-8/h8H,2-7H2,1H3
InChIKeyNOJJWIDVZZVYGO-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.14
Rot. Bonds4

About ethyl 2-(1,1-dioxothian-4-yl)oxyacetate

ethyl 2-(1,1-dioxothian-4-yl)oxyacetate (PubChem CID 166884865) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxothian-4-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxothian-4-yl)oxyacetate
PubChem CID166884865
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Nameethyl 2-(1,1-dioxothian-4-yl)oxyacetate
SMILESCCOC(=O)COC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16O5S/c1-2-13-9(10)7-14-8-3-5-15(11,12)6-4-8/h8H,2-7H2,1H3
InChIKeyNOJJWIDVZZVYGO-UHFFFAOYSA-N
XLogP0.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(1,1-dioxothian-4-yl)oxyacetate 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-(1,1-dioxothian-4-yl)oxyacetate?
The IUPAC name of ethyl 2-(1,1-dioxothian-4-yl)oxyacetate (CID 166884865) is ethyl 2-(1,1-dioxothian-4-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(1,1-dioxothian-4-yl)oxyacetate?
The canonical SMILES for ethyl 2-(1,1-dioxothian-4-yl)oxyacetate is CCOC(=O)COC1CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 2-(1,1-dioxothian-4-yl)oxyacetate?
The InChIKey is NOJJWIDVZZVYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-2-13-9(10)7-14-8-3-5-15(11,12)6-4-8/h8H,2-7H2,1H3.
What are the key properties of ethyl 2-(1,1-dioxothian-4-yl)oxyacetate?
ethyl 2-(1,1-dioxothian-4-yl)oxyacetate has a molecular weight of 236.29 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dioxothian-4-yl)oxyacetate is sourced from PubChem (CID 166884865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).