2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol

C13H17NOS — CID 91565469

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol
SMILESSc1ccccc1OC1CN2CCC1CC2
InChIInChI=1S/C13H17NOS/c16-13-4-2-1-3-11(13)15-12-9-14-7-5-10(12)6-8-14/h1-4,10,12,16H,5-9H2
InChIKeyYOESHSJNXFSZGD-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.45
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol

2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol (PubChem CID 91565469) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol
PubChem CID91565469
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol
SMILESSc1ccccc1OC1CN2CCC1CC2
InChIInChI=1S/C13H17NOS/c16-13-4-2-1-3-11(13)15-12-9-14-7-5-10(12)6-8-14/h1-4,10,12,16H,5-9H2
InChIKeyYOESHSJNXFSZGD-UHFFFAOYSA-N
XLogP2.45
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
CID 143919466
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline
CID 11437857
(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane
CID 129388136
3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride
CID 18986077
(3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane
CID 100974214
[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-trimethylstannane
CID 21072606
3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole
CID 11255616
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-fluoroaniline
CID 28872657
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]pyridin-3-amine
CID 90212138
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline
CID 11359174
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117053480
(3R)-3-[(6-naphthalen-2-yl-3-pyridinyl)oxy]-1-azabicyclo[2.2.2]octane
CID 68809563

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol (CID 91565469) is 2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol is Sc1ccccc1OC1CN2CCC1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol?
The InChIKey is YOESHSJNXFSZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c16-13-4-2-1-3-11(13)15-12-9-14-7-5-10(12)6-8-14/h1-4,10,12,16H,5-9H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol?
2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol has a molecular weight of 235.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol is sourced from PubChem (CID 91565469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).