3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid

C9H8O4S — CID 169461177

IUPAC3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1scc2c1OCCO2
InChIInChI=1S/C9H8O4S/c10-8(11)2-1-7-9-6(5-14-7)12-3-4-13-9/h1-2,5H,3-4H2,(H,10,11)
InChIKeyXJBHQDZORPBSLN-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.62
Rot. Bonds2

About 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid

3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid (PubChem CID 169461177) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid
PubChem CID169461177
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1scc2c1OCCO2
InChIInChI=1S/C9H8O4S/c10-8(11)2-1-7-9-6(5-14-7)12-3-4-13-9/h1-2,5H,3-4H2,(H,10,11)
InChIKeyXJBHQDZORPBSLN-UHFFFAOYSA-N
XLogP1.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid (CID 169461177) is 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid is O=C(O)C=Cc1scc2c1OCCO2.
What is the InChIKey of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid?
The InChIKey is XJBHQDZORPBSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c10-8(11)2-1-7-9-6(5-14-7)12-3-4-13-9/h1-2,5H,3-4H2,(H,10,11).
What are the key properties of 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid?
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid has a molecular weight of 212.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 169461177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).