3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene

C11H13NS — CID 11819883

IUPAC3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(c2ccsc2)C2CCN1CC2
InChIInChI=1S/C11H13NS/c1-4-12-5-2-9(1)11(7-12)10-3-6-13-8-10/h3,6-9H,1-2,4-5H2
InChIKeyTYGNZZAKNRSQMM-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.81
Rot. Bonds1

About 3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene

3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 11819883) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID11819883
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene
SMILESC1=C(c2ccsc2)C2CCN1CC2
InChIInChI=1S/C11H13NS/c1-4-12-5-2-9(1)11(7-12)10-3-6-13-8-10/h3,6-9H,1-2,4-5H2
InChIKeyTYGNZZAKNRSQMM-UHFFFAOYSA-N
XLogP2.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene (CID 11819883) is 3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene is C1=C(c2ccsc2)C2CCN1CC2.
What is the InChIKey of 3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is TYGNZZAKNRSQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-4-12-5-2-9(1)11(7-12)10-3-6-13-8-10/h3,6-9H,1-2,4-5H2.
What are the key properties of 3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene?
3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 191.30 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 11819883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).