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

C8H4O6S-2 — CID 4048985

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
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)/p-2
InChIKeyNWIYUAISDYJVMZ-UHFFFAOYSA-L
MW228.18 g/mol
LogP-1.75
Rot. Bonds2

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

2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate (PubChem CID 4048985) has the molecular formula C8H4O6S-2 and a molecular weight of 228.18 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
PubChem CID4048985
Molecular FormulaC8H4O6S-2
Molecular Weight228.18 g/mol
Exact Mass227.97
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate
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)/p-2
InChIKeyNWIYUAISDYJVMZ-UHFFFAOYSA-L
XLogP-1.75
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate (CID 4048985) is 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate 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-dicarboxylate?
The InChIKey is NWIYUAISDYJVMZ-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate?
2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate has a molecular weight of 228.18 g/mol, XLogP of -1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylate is sourced from PubChem (CID 4048985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).