2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C13H15NOS — CID 65395230

IUPAC2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(CCc2cccs2)CC2CCC1O2
InChIInChI=1S/C13H15NOS/c14-9-13(6-5-11-2-1-7-16-11)8-10-3-4-12(13)15-10/h1-2,7,10,12H,3-6,8H2
InChIKeyXOMOHGDVKVOSML-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.14
Rot. Bonds3

About 2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65395230) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65395230
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(CCc2cccs2)CC2CCC1O2
InChIInChI=1S/C13H15NOS/c14-9-13(6-5-11-2-1-7-16-11)8-10-3-4-12(13)15-10/h1-2,7,10,12H,3-6,8H2
InChIKeyXOMOHGDVKVOSML-UHFFFAOYSA-N
XLogP3.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65395230) is 2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(CCc2cccs2)CC2CCC1O2.
What is the InChIKey of 2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is XOMOHGDVKVOSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c14-9-13(6-5-11-2-1-7-16-11)8-10-3-4-12(13)15-10/h1-2,7,10,12H,3-6,8H2.
What are the key properties of 2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiophen-2-ylethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65395230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).