Molecular Details
DICL_CP_0307388
- (3S)-3-aminothiolan-2-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307388
PubChem CID
Molecular Formula
C4H7NOS Molecular Weight
117.173 g/mol
Synonyms/Alias
[Homocysteine thiolactone; (S)-3-Aminodihydrothiophen-2(3H)-one; 2338-04-7; (3S)-3-aminothiolan-2-one; L-Homocysteine thiolactone; (3S)-3-aminodihydrothiophen-2(3H)-one; (S)-3-aminodihydro-2(3H)-thiop...
InChI Key
KIWQWJKWBHZMDT-VKHMYHEASA-N
InChI
InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1
IUPAC Name
(3S)-3-aminothiolan-2-one
CAS Number
84611-23-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
14 14 0 0 0 0 0 0 0 0999 V2000
-0.5419 -0.6951 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 -0.1527 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 1.650...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-4/beta-2
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: >10000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay (epibatidine)
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
7
Rotatable Bonds
0
logP
-0.0228
Complexity
30.0574
TPSA (Ų)
43.09
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
1