3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

C12H15NS — CID 23352282

IUPAC3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESCc1ccc(C2=CN3CCC2CC3)s1
InChIInChI=1S/C12H15NS/c1-9-2-3-12(14-9)11-8-13-6-4-10(11)5-7-13/h2-3,8,10H,4-7H2,1H3
InChIKeyHNLUMKGZTQUVEY-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.12
Rot. Bonds1

About 3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 23352282) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID23352282
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESCc1ccc(C2=CN3CCC2CC3)s1
InChIInChI=1S/C12H15NS/c1-9-2-3-12(14-9)11-8-13-6-4-10(11)5-7-13/h2-3,8,10H,4-7H2,1H3
InChIKeyHNLUMKGZTQUVEY-UHFFFAOYSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene (CID 23352282) is 3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is Cc1ccc(C2=CN3CCC2CC3)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is HNLUMKGZTQUVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-9-2-3-12(14-9)11-8-13-6-4-10(11)5-7-13/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene?
3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 205.33 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 23352282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).