2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid

C8H6O6S — CID 728841

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid
SMILESO=C(O)c1sc(C(=O)O)c2c1OCCO2
InChIInChI=1S/C8H6O6S/c9-7(10)5-3-4(14-2-1-13-3)6(15-5)8(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeyNWIYUAISDYJVMZ-UHFFFAOYSA-N
MW230.20 g/mol
LogP0.92
Rot. Bonds2

About 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid

2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid (PubChem CID 728841) has the molecular formula C8H6O6S and a molecular weight of 230.20 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid
PubChem CID728841
Molecular FormulaC8H6O6S
Molecular Weight230.20 g/mol
Exact Mass229.99
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid
SMILESO=C(O)c1sc(C(=O)O)c2c1OCCO2
InChIInChI=1S/C8H6O6S/c9-7(10)5-3-4(14-2-1-13-3)6(15-5)8(11)12/h1-2H2,(H,9,10)(H,11,12)
InChIKeyNWIYUAISDYJVMZ-UHFFFAOYSA-N
XLogP0.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid (CID 728841) is 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid is O=C(O)c1sc(C(=O)O)c2c1OCCO2.
What is the InChIKey of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid?
The InChIKey is NWIYUAISDYJVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O6S/c9-7(10)5-3-4(14-2-1-13-3)6(15-5)8(11)12/h1-2H2,(H,9,10)(H,11,12).
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid?
2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid has a molecular weight of 230.20 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid is sourced from PubChem (CID 728841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).