Molecular Details
DICL_CP_0307099
- 3-isothiocyanatoprop-1-ene
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307099
PubChem CID
Molecular Formula
C4H5NS Molecular Weight
99.158 g/mol
Synonyms/Alias
[ALLYL ISOTHIOCYANATE; 57-06-7; 3-isothiocyanatoprop-1-ene; AITC; Redskin; ALLYLISOTHIOCYANATE; Allylsenevol; Allylsenfoel; Oleum sinapis; Allylsevenolum; Senfoel; Allyl isosulfocyanate; 1-Propene; 3-...
InChI Key
ZOJBYZNEUISWFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
IUPAC Name
3-isothiocyanatoprop-1-ene
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
11 10 0 0 0 0 0 0 0 0999 V2000
-1.4988 0.8285 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0566 -0.4164 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 -0.893...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily A member 1
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 400000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−100 to 100 mV mV
Temperature
37 °C
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
6
Rotatable Bonds
2
logP
1.2752
Complexity
30.09
TPSA (Ų)
12.36
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
0