3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane

C13H17NS — CID 58279934

IUPAC3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane
SMILESC=C(c1cccs1)C1CN2CCC1CC2
InChIInChI=1S/C13H17NS/c1-10(13-3-2-8-15-13)12-9-14-6-4-11(12)5-7-14/h2-3,8,11-12H,1,4-7,9H2
InChIKeyUYYKOACZFJCBOR-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.10
Rot. Bonds2

About 3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane

3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane (PubChem CID 58279934) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane
PubChem CID58279934
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane
SMILESC=C(c1cccs1)C1CN2CCC1CC2
InChIInChI=1S/C13H17NS/c1-10(13-3-2-8-15-13)12-9-14-6-4-11(12)5-7-14/h2-3,8,11-12H,1,4-7,9H2
InChIKeyUYYKOACZFJCBOR-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane (CID 58279934) is 3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane is C=C(c1cccs1)C1CN2CCC1CC2.
What is the InChIKey of 3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is UYYKOACZFJCBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-10(13-3-2-8-15-13)12-9-14-6-4-11(12)5-7-14/h2-3,8,11-12H,1,4-7,9H2.
What are the key properties of 3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane?
3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 219.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-thiophen-2-ylethenyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 58279934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).