Butyl Isothiocyanate
Representations & DB's id
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| ChEBI: | CHEBI:50534 | |
|---|---|---|
| ChEMBL: | CHEMBL1814588 | |
| PubChem: | 11613 | |
| IUPAC: | 1-isothiocyanatobutane | |
| Standard InChI: | InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 | |
| Standard InChI Key: | LIMQQADUEULBSO-UHFFFAOYSA-N | |
| SMILES: | CCCCN=C=S | |
Molecular propeties
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| AlogP: | 1.89 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 0 | |
| Molecular Weight: | 115.05 | |
| Topological polar surface area: | 44.4 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.8 | |
| Number of carbons: | 5 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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