General Information of the Compound
| Compound ID |
CP0561039
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5-(isothiocyanatomethyl)-1,3-benzodioxole
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C9H7NO2S
|
||||||||||||||||||
| Molecular Weight |
193.227
|
||||||||||||||||||
| Canonical SMILES |
S=C=NCc1ccc2OCOc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C9H7NO2S/c13-5-10-4-7-1-2-8-9(3-7)12-6-11-8/h1-3H,4,6H2
Show/Hide
|
||||||||||||||||||
| InChIKey |
PUJWRDBPAFJUJW-UHFFFAOYSA-N
|
||||||||||||||||||
| CAS |
4430-47-1
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound