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

C7H5NO2S — CID 7537659

IUPAC2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile
SMILESN#Cc1scc2c1OCCO2
InChIInChI=1S/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2
InChIKeyHSQAPDOVCIFQCU-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.39
Rot. Bonds

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

2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile (PubChem CID 7537659) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile.

Molecular Properties

Compound Name2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile
PubChem CID7537659
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Name2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile
SMILESN#Cc1scc2c1OCCO2
InChIInChI=1S/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2
InChIKeyHSQAPDOVCIFQCU-UHFFFAOYSA-N
XLogP1.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Trifluoromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 134969073
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)acetonitrile
CID 11074018
5-Methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 23553881
Chloromethyl-3,4-ethylenedioxythiophene
CID 66919429
5-Ethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 68087843
Th-CNV-EDOT
CID 139119422
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethene-1,1,2-tricarbonitrile
CID 139147138
7-Bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile
CID 18525891
5-Ethenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 57809460
5-Prop-2-enyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 66779635
5-Ethynyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 87365449
2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanimine
CID 89205829

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile?
The IUPAC name of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile (CID 7537659) is 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile.
What is the SMILES notation for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile?
The canonical SMILES for 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile is N#Cc1scc2c1OCCO2.
What is the InChIKey of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile?
The InChIKey is HSQAPDOVCIFQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2.
What are the key properties of 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile?
2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile has a molecular weight of 167.19 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 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]dioxine-5-carbonitrile is sourced from PubChem (CID 7537659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).