ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate

C11H14O5S2 — CID 87767598

IUPACethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate
SMILESCCOC(=O)C(S)OCC1COc2cscc2O1
InChIInChI=1S/C11H14O5S2/c1-2-13-10(12)11(17)15-4-7-3-14-8-5-18-6-9(8)16-7/h5-7,11,17H,2-4H2,1H3
InChIKeyDIIGHTKOLFYOLG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.72
Rot. Bonds5

About ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate

ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate (PubChem CID 87767598) has the molecular formula C11H14O5S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate
PubChem CID87767598
Molecular FormulaC11H14O5S2
Molecular Weight290.36 g/mol
Exact Mass290.03
IUPAC Nameethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate
SMILESCCOC(=O)C(S)OCC1COc2cscc2O1
InChIInChI=1S/C11H14O5S2/c1-2-13-10(12)11(17)15-4-7-3-14-8-5-18-6-9(8)16-7/h5-7,11,17H,2-4H2,1H3
InChIKeyDIIGHTKOLFYOLG-UHFFFAOYSA-N
XLogP1.72
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate?
The IUPAC name of ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate (CID 87767598) is ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate.
What is the SMILES notation for ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate?
The canonical SMILES for ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate is CCOC(=O)C(S)OCC1COc2cscc2O1.
What is the InChIKey of ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate?
The InChIKey is DIIGHTKOLFYOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S2/c1-2-13-10(12)11(17)15-4-7-3-14-8-5-18-6-9(8)16-7/h5-7,11,17H,2-4H2,1H3.
What are the key properties of ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate?
ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate has a molecular weight of 290.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate is sourced from PubChem (CID 87767598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).