diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate

C12H14O6S — CID 625399

IUPACdiethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c2c1OCCO2
InChIInChI=1S/C12H14O6S/c1-3-15-11(13)9-7-8(18-6-5-17-7)10(19-9)12(14)16-4-2/h3-6H2,1-2H3
InChIKeyBLYQDJZMMFOERZ-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.87
Rot. Bonds4

About diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate

diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate (PubChem CID 625399) has the molecular formula C12H14O6S and a molecular weight of 286.30 g/mol. Its IUPAC name is diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
PubChem CID625399
Molecular FormulaC12H14O6S
Molecular Weight286.30 g/mol
Exact Mass286.05
IUPAC Namediethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c2c1OCCO2
InChIInChI=1S/C12H14O6S/c1-3-15-11(13)9-7-8(18-6-5-17-7)10(19-9)12(14)16-4-2/h3-6H2,1-2H3
InChIKeyBLYQDJZMMFOERZ-UHFFFAOYSA-N
XLogP1.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
The IUPAC name of diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate (CID 625399) is diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate.
What is the SMILES notation for diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
The canonical SMILES for diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate is CCOC(=O)c1sc(C(=O)OCC)c2c1OCCO2.
What is the InChIKey of diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
The InChIKey is BLYQDJZMMFOERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c1-3-15-11(13)9-7-8(18-6-5-17-7)10(19-9)12(14)16-4-2/h3-6H2,1-2H3.
What are the key properties of diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate has a molecular weight of 286.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate is sourced from PubChem (CID 625399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).