Molecular Details
DICL_CP_0307363
- 2-isothiocyanatobutane
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307363
PubChem CID
Molecular Formula
C5H9NS Molecular Weight
115.201 g/mol
Synonyms/Alias
[sec-Butyl isothiocyanate; 4426-79-3; 2-Butyl isothiocyanate; 2-Isothiocyanatobutane; Butane; 2-isothiocyanato-; Isothiocyanic Acid sec-Butyl Ester; Isothiocyanic acid; sec-butyl ester; 1-Methylpropyl...
InChI Key
TUFJIDJGIQOYFY-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
IUPAC Name
2-isothiocyanatobutane
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
16 15 0 0 0 0 0 0 0 0999 V2000
-1.6698 -1.2016 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 -0.3861 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0276 0.695...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily V member 1
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 100000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
25 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
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
7
Rotatable Bonds
2
logP
1.8877
Complexity
34.779
TPSA (Ų)
12.36
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
0