3-(2-Isothiocyanatoethyl)phenol
Inhibitor information
- CovInDB Inhibitor
- CI001493
- Name
- 3-(2-Isothiocyanatoethyl)phenol
- Molecular Formula
- C9H9NOS
- Molecular Weight
- 179.24 g/mol
- Structure
-
- IUPAC Name
- 3-(2-isothiocyanatoethyl)phenol
- InChI
- InChI=1S/C9H9NOS/c11-9-3-1-2-8(6-9)4-5-10-7-12/h1-3,6,11H,4-5H2
- InChI Key
- YTODLFMLAGOCPV-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cccc(CCN=C=S)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
179.24 g/mol
Computed by RDKit
- logP
-
3.33
Computed by ALOGPS
- logS
-
-3.42
Computed by ALOGPS
- Heavy Atom Count
-
12
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
32.59 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.