1-Chloro-4-(2-isothiocyanatoethyl)benzene
Inhibitor information
- CovInDB Inhibitor
- CI000082
- Name
- 1-Chloro-4-(2-isothiocyanatoethyl)benzene
- Molecular Formula
- C9H8ClNS
- Molecular Weight
- 197.69 g/mol
- Structure
-
- IUPAC Name
- 1-chloro-4-(2-isothiocyanatoethyl)benzene
- InChI
- InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2
- InChI Key
- MRJJYUJULSZFDV-UHFFFAOYSA-N
- Canonical SMILES
- S=C=NCCc1ccc(Cl)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
197.69 g/mol
Computed by RDKit
- logP
-
4.09
Computed by ALOGPS
- logS
-
-4.19
Computed by ALOGPS
- Heavy Atom Count
-
12
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.