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

C13H11NO2S3 — CID 5246968

IUPAC3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile
SMILESN#CCCSc1ccsc1-c1scc2c1OCCO2
InChIInChI=1S/C13H11NO2S3/c14-3-1-6-17-10-2-7-18-12(10)13-11-9(8-19-13)15-4-5-16-11/h2,7-8H,1,4-6H2
InChIKeyYMLNOKUADNYVLB-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.25
Rot. Bonds4

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

3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile (PubChem CID 5246968) has the molecular formula C13H11NO2S3 and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile
PubChem CID5246968
Molecular FormulaC13H11NO2S3
Molecular Weight309.44 g/mol
Exact Mass309.00
IUPAC Name3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile
SMILESN#CCCSc1ccsc1-c1scc2c1OCCO2
InChIInChI=1S/C13H11NO2S3/c14-3-1-6-17-10-2-7-18-12(10)13-11-9(8-19-13)15-4-5-16-11/h2,7-8H,1,4-6H2
InChIKeyYMLNOKUADNYVLB-UHFFFAOYSA-N
XLogP4.25
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile (CID 5246968) is 3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile is N#CCCSc1ccsc1-c1scc2c1OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile?
The InChIKey is YMLNOKUADNYVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S3/c14-3-1-6-17-10-2-7-18-12(10)13-11-9(8-19-13)15-4-5-16-11/h2,7-8H,1,4-6H2.
What are the key properties of 3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile?
3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile has a molecular weight of 309.44 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)thiophen-3-yl]sulfanylpropanenitrile is sourced from PubChem (CID 5246968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).