2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile

C11H5N3O2S — CID 139147138

IUPAC2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1scc2c1OCCO2
InChIInChI=1S/C11H5N3O2S/c12-3-7(4-13)8(5-14)11-10-9(6-17-11)15-1-2-16-10/h6H,1-2H2
InChIKeyIYDBNQOKRBXKNZ-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.84
Rot. Bonds1

About 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 139147138) has the molecular formula C11H5N3O2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile
PubChem CID139147138
Molecular FormulaC11H5N3O2S
Molecular Weight243.25 g/mol
Exact Mass243.01
IUPAC Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)c1scc2c1OCCO2
InChIInChI=1S/C11H5N3O2S/c12-3-7(4-13)8(5-14)11-10-9(6-17-11)15-1-2-16-10/h6H,1-2H2
InChIKeyIYDBNQOKRBXKNZ-UHFFFAOYSA-N
XLogP1.84
TPSA89.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonitrile
CID 7537659
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)acetonitrile
CID 11074018
5-Ethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 68087843
2-[5-[5-[2-(dicyanomethylidene)-3H-thiophen-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-3H-thiophen-2-ylidene]propanedinitrile
CID 91067427
EDOT-CNV-Th
CID 100999690
Th-CNV-EDOT
CID 139119422
2-(5-Bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethene-1,1,2-tricarbonitrile
CID 139147139
5-Ethenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 57809460
5-Propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58029729
5-Prop-2-enyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 66779635
5-But-1-en-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 123754995
2-[[4-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)cyclopenta-1,3-dien-1-yl]methylidene]propanedinitrile
CID 130182782

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile (CID 139147138) is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)c1scc2c1OCCO2.
What is the InChIKey of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is IYDBNQOKRBXKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O2S/c12-3-7(4-13)8(5-14)11-10-9(6-17-11)15-1-2-16-10/h6H,1-2H2.
What are the key properties of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile?
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 243.25 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 139147138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).