10-isothiocyanatodecylbenzene
Inhibitor information
- CovInDB Inhibitor
- CI006123
- Name
- 10-isothiocyanatodecylbenzene
- Molecular Formula
- C17H25NS
- Molecular Weight
- 275.1707708 g/mol
- Structure
-
- IUPAC Name
- 10-isothiocyanatodecylbenzene
- InChI
- InChI=1S/C17H25NS/c19-16-18-15-11-6-4-2-1-3-5-8-12-17-13-9-7-10-14-17/h7,9-10,13-14H,1-6,8,11-12,15H2
- InChI Key
- YBYYJVWCELMDBH-UHFFFAOYSA-N
- Canonical SMILES
- S=C=NCCCCCCCCCCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
275.1707708 g/mol
Computed by RDKit
- logP
-
6.691
Computed by ALOGPS
- logS
-
-6.426
Computed by ALOGPS
- Heavy Atom Count
-
19
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
-
11
Computed by RDKit
- Topological Polar Surface Area
-
12.36 Å2
Computed by RDKit
3D Structure
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.