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

C13H9NO2S2 — CID 139119422

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

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

(E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 139119422) has the molecular formula C13H9NO2S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID139119422
Molecular FormulaC13H9NO2S2
Molecular Weight275.35 g/mol
Exact Mass275.01
IUPAC Name(E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1scc2c1OCCO2)c1cccs1
InChIInChI=1S/C13H9NO2S2/c14-7-9(11-2-1-5-17-11)6-12-13-10(8-18-12)15-3-4-16-13/h1-2,5-6,8H,3-4H2/b9-6+
InChIKeyJMNRKYVUFHITRJ-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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Related Compounds

2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonitrile
CID 7537659
3-[2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile
CID 5246968
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)acetonitrile
CID 11074018
Thieno[3,4-b]-1,4-dioxin,2,3-dihydro-5-(2-thienyl)-
CID 15488041
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
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile
CID 139147138
5,7-bis[(E)-2-thiophen-2-ylethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 15417848
5H-thieno[3,2-b]pyran-2-carbonitrile
CID 19979387
7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58596550
5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58862937
5-[2-(5-Prop-1-enylthiophen-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 72446932

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile (CID 139119422) is (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1scc2c1OCCO2)c1cccs1.
What is the InChIKey of (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is JMNRKYVUFHITRJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H9NO2S2/c14-7-9(11-2-1-5-17-11)6-12-13-10(8-18-12)15-3-4-16-13/h1-2,5-6,8H,3-4H2/b9-6+.
What are the key properties of (E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-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)-3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 139119422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).