1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione

C9H15NS — CID 150983551

IUPAC1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione
SMILESCC(=S)[C@@H]1CC2CCN1CC2
InChIInChI=1S/C9H15NS/c1-7(11)9-6-8-2-4-10(9)5-3-8/h8-9H,2-6H2,1H3/t9-/m0/s1
InChIKeyLQPGWJYEBHDPJY-VIFPVBQESA-N
MW169.29 g/mol
LogP1.86
Rot. Bonds1

About 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione

1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione (PubChem CID 150983551) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione.

Molecular Properties

Compound Name1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione
PubChem CID150983551
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione
SMILESCC(=S)[C@@H]1CC2CCN1CC2
InChIInChI=1S/C9H15NS/c1-7(11)9-6-8-2-4-10(9)5-3-8/h8-9H,2-6H2,1H3/t9-/m0/s1
InChIKeyLQPGWJYEBHDPJY-VIFPVBQESA-N
XLogP1.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Quinuclidine, 2-methyl-
CID 138444
Quinuclidine, exo-2,2,6-trimethyl-
CID 154189474
Ethyl quinuclidine
CID 16736728
Quinuclidine, 2,6-dimethyl-, exo-cis-
CID 544800
2,5-Dimethyl-1-azabicyclo[2.2.2]octane
CID 544934
(2S)-2-methyl-1-azabicyclo[2.2.2]octane
CID 101156175
(2S)-5-ethyl-2-methyl-1-azabicyclo[2.2.2]octane
CID 134964918
1-Azatricyclo[3.3.1.13,7]decane-4-thione
CID 15214080
2-Propyl-1-azabicyclo[2.2.2]octane
CID 16736729
2-Butyl-1-azabicyclo[2.2.2]octane
CID 16737729
2-Methyl-3-propan-2-yl-1-azabicyclo[2.2.2]octane
CID 18717939
2-Propan-2-yl-1-azabicyclo[2.2.2]octane
CID 18727324

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione?
The IUPAC name of 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione (CID 150983551) is 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione.
What is the SMILES notation for 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione?
The canonical SMILES for 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione is CC(=S)[C@@H]1CC2CCN1CC2.
What is the InChIKey of 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione?
The InChIKey is LQPGWJYEBHDPJY-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15NS/c1-7(11)9-6-8-2-4-10(9)5-3-8/h8-9H,2-6H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione?
1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione has a molecular weight of 169.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]ethanethione is sourced from PubChem (CID 150983551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).