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

C7H6O4S — CID 6483880

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
SMILESO=C(O)c1scc2c1OCCO2
InChIInChI=1S/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9)
InChIKeyDCCRIIFBJZOPAV-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.22
Rot. Bonds1

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

2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid (PubChem CID 6483880) has the molecular formula C7H6O4S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
PubChem CID6483880
Molecular FormulaC7H6O4S
Molecular Weight186.19 g/mol
Exact Mass186.00
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
SMILESO=C(O)c1scc2c1OCCO2
InChIInChI=1S/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9)
InChIKeyDCCRIIFBJZOPAV-UHFFFAOYSA-N
XLogP1.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid (CID 6483880) is 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid is O=C(O)c1scc2c1OCCO2.
What is the InChIKey of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid?
The InChIKey is DCCRIIFBJZOPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9).
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid?
2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid has a molecular weight of 186.19 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid is sourced from PubChem (CID 6483880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).