Phenethyl isothiocyanate
Inhibitor information
- CovInDB Inhibitor
- CI000038
- Name
- Phenethyl isothiocyanate
- Molecular Formula
- C9H9NS
- Molecular Weight
- 163.24 g/mol
- Structure
-
- IUPAC Name
- 2-isothiocyanatoethylbenzene
- InChI
- InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
- InChI Key
- IZJDOKYDEWTZSO-UHFFFAOYSA-N
- Canonical SMILES
- S=C=NCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
163.24 g/mol
Computed by RDKit
- logP
-
3.41
Computed by ALOGPS
- logS
-
-3.77
Computed by ALOGPS
- Heavy Atom Count
-
11
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
12.36 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.