Molecular Details
DICL_CP_0310946
- 4-tert-butyl-1-oxothian-4-ol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310946
PubChem CID
Molecular Formula
C9H18O2S Molecular Weight
190.308 g/mol
Synonyms/Alias
[NV-31; 4-tert-butyl-1-oxothian-4-ol; 335259-33-1; GTPL2375; SCHEMBL7752800; SCHEMBL7752805; CHEMBL1092620; DTXSID10436639; Q27088101]
InChI Key
BKPWCHDEUGQJRG-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2S/c1-8(2,3)9(10)4-6-12(11)7-5-9/h10H,4-7H2,1-3H3
IUPAC Name
4-tert-butyl-1-oxothian-4-ol
CAS Number
335259-33-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
30 30 0 0 0 0 0 0 0 0999 V2000
-2.3077 -0.6684 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 0.1634 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 1.651...
Experimental Data
Activity Data
Target Ion Channel
Glycine receptor beta
Uniprot Accession Number
Function
Inactive
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
No effect
Experimental Conditions
pH
pH 7.4
Holding Potential
−40 mV mV
Temperature
19–22 °C
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
12
Rotatable Bonds
0
logP
1.3061
Complexity
51.5152
TPSA (Ų)
37.3
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
1