6-Phenylhexyl isothiocyanate
Inhibitor information
- CovInDB Inhibitor
- CI000071
- Name
- 6-Phenylhexyl isothiocyanate
- Molecular Formula
- C13H17NS
- Molecular Weight
- 219.35 g/mol
- Structure
-
- IUPAC Name
- 6-isothiocyanatohexylbenzene
- InChI
- InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2
- InChI Key
- VJNWEQGIPZMBMA-UHFFFAOYSA-N
- Canonical SMILES
- S=C=NCCCCCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
219.35 g/mol
Computed by RDKit
- logP
-
5.01
Computed by ALOGPS
- logS
-
-4.81
Computed by ALOGPS
- Heavy Atom Count
-
15
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
-
7
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.