2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine

C7H7NO2S — CID 89205829

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine
SMILES[H]/N=C/c1scc2c1OCCO2
InChIInChI=1S/C7H7NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h3-4,8H,1-2H2/b8-3+
InChIKeyQVTKWEGMZKQOTD-FPYGCLRLSA-N
MW169.21 g/mol
LogP1.52
Rot. Bonds1

About 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine

2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine (PubChem CID 89205829) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine
PubChem CID89205829
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine
SMILES[H]/N=C/c1scc2c1OCCO2
InChIInChI=1S/C7H7NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h3-4,8H,1-2H2/b8-3+
InChIKeyQVTKWEGMZKQOTD-FPYGCLRLSA-N
XLogP1.52
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine (CID 89205829) is 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine is [H]/N=C/c1scc2c1OCCO2.
What is the InChIKey of 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine?
The InChIKey is QVTKWEGMZKQOTD-FPYGCLRLSA-N. The full InChI is InChI=1S/C7H7NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h3-4,8H,1-2H2/b8-3+.
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine?
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine has a molecular weight of 169.21 g/mol, XLogP of 1.52, 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]dioxin-5-ylmethanimine is sourced from PubChem (CID 89205829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).