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

C8H6O2S — CID 87365449

IUPAC5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESC#Cc1scc2c1OCCO2
InChIInChI=1S/C8H6O2S/c1-2-7-8-6(5-11-7)9-3-4-10-8/h1,5H,3-4H2
InChIKeyIAIRWQIVQJQYQT-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.50
Rot. Bonds

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

5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 87365449) has the molecular formula C8H6O2S and a molecular weight of 166.20 g/mol. Its IUPAC name is 5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID87365449
Molecular FormulaC8H6O2S
Molecular Weight166.20 g/mol
Exact Mass166.01
IUPAC Name5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESC#Cc1scc2c1OCCO2
InChIInChI=1S/C8H6O2S/c1-2-7-8-6(5-11-7)9-3-4-10-8/h1,5H,3-4H2
InChIKeyIAIRWQIVQJQYQT-UHFFFAOYSA-N
XLogP1.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 87365449) is 5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is C#Cc1scc2c1OCCO2.
What is the InChIKey of 5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is IAIRWQIVQJQYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S/c1-2-7-8-6(5-11-7)9-3-4-10-8/h1,5H,3-4H2.
What are the key properties of 5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 166.20 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 87365449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).