2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C14H17NOS — CID 65392745

IUPAC2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCc1ccc(CC2(C#N)CC3CCC2O3)s1
InChIInChI=1S/C14H17NOS/c1-2-11-4-5-12(17-11)8-14(9-15)7-10-3-6-13(14)16-10/h4-5,10,13H,2-3,6-8H2,1H3
InChIKeyWNONUYZLRWKNOV-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.31
Rot. Bonds3

About 2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65392745) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65392745
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCc1ccc(CC2(C#N)CC3CCC2O3)s1
InChIInChI=1S/C14H17NOS/c1-2-11-4-5-12(17-11)8-14(9-15)7-10-3-6-13(14)16-10/h4-5,10,13H,2-3,6-8H2,1H3
InChIKeyWNONUYZLRWKNOV-UHFFFAOYSA-N
XLogP3.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65392745) is 2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is CCc1ccc(CC2(C#N)CC3CCC2O3)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is WNONUYZLRWKNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-2-11-4-5-12(17-11)8-14(9-15)7-10-3-6-13(14)16-10/h4-5,10,13H,2-3,6-8H2,1H3.
What are the key properties of 2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 247.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65392745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).