Molecular Details
DICL_CP_0308890
- 2-isothiocyanatoethylbenzene
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308890
PubChem CID
Molecular Formula
C9H9NS Molecular Weight
163.245 g/mol
Synonyms/Alias
[2-Phenylethyl isothiocyanate; Phenethyl isothiocyanate; 2257-09-2; Phenylethyl isothiocyanate; (2-Isothiocyanatoethyl)benzene; 2-isothiocyanatoethylbenzene; Benzene; (2-isothiocyanatoethyl)-; PEITC; ...
InChI Key
IZJDOKYDEWTZSO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
IUPAC Name
2-isothiocyanatoethylbenzene
CAS Number
2484876-94-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
20 20 0 0 0 0 0 0 0 0999 V2000
-2.5508 0.6344 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8836 -0.3369 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7410 -0.958...
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: 180000 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
11
Rotatable Bonds
3
logP
2.3319
Complexity
50.039
TPSA (Ų)
12.36
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
1