(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile

C13H9NO2S2 — CID 100999690

IUPAC(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)c1scc2c1OCCO2
InChIInChI=1S/C13H9NO2S2/c14-7-9(6-10-2-1-5-17-10)13-12-11(8-18-13)15-3-4-16-12/h1-2,5-6,8H,3-4H2/b9-6+
InChIKeyZIAWVQKLABVZPL-RMKNXTFCSA-N
MW275.35 g/mol
LogP3.64
Rot. Bonds2

About (E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile

(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile (PubChem CID 100999690) has the molecular formula C13H9NO2S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile
PubChem CID100999690
Molecular FormulaC13H9NO2S2
Molecular Weight275.35 g/mol
Exact Mass275.01
IUPAC Name(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cccs1)c1scc2c1OCCO2
InChIInChI=1S/C13H9NO2S2/c14-7-9(6-10-2-1-5-17-10)13-12-11(8-18-13)15-3-4-16-12/h1-2,5-6,8H,3-4H2/b9-6+
InChIKeyZIAWVQKLABVZPL-RMKNXTFCSA-N
XLogP3.64
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile (CID 100999690) is (E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1cccs1)c1scc2c1OCCO2.
What is the InChIKey of (E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile?
The InChIKey is ZIAWVQKLABVZPL-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H9NO2S2/c14-7-9(6-10-2-1-5-17-10)13-12-11(8-18-13)15-3-4-16-12/h1-2,5-6,8H,3-4H2/b9-6+.
What are the key properties of (E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile?
(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile has a molecular weight of 275.35 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 100999690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).