2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00005 |
| Mol. Weight | 115.194 g/mol |
| LogP | 2.92 |
| Water solubility | 0.00288 mol/L at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 2 |
| Rotatable Bonds | 3 |
| XLogP3 | 2.9 |
| Identifiers | |
|---|---|
| Formula | C5H9NS |
| PubChem CID | 11613 |
| FEMA | 4082 |
| Flavor Profile | Green, Pungent, Sulfur |
| Smiles | CCCCN=C=S |
| InChl Key | LIMQQADUEULBSO-UHFFFAOYSA-N |
| InChl | InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 |
| CAS Registry Number | 592-82-5 |
| IUPAC Systematic Name | 1-isothiocyanatobutane |
Organ Location Map/System Distribution of Pungent Flavor Compounds’ Targets
Note: Known Targets (Gene) from 6952 literatures, DrugBank (http://www.drugbank.ca/), STITCH (http://stitch.embl.de/), ChEMBL (https://www.ebi.ac.uk/chembl/), Therapeutic Target Database (http://bidd.nus.edu.sg/group/ttd/), and Comparative Toxicogenomics Database (CTD, http://ctdbase.org/)
| English Name | Pinyin Name (Chinese Name) | Latin Name | Properties in TCM | merdians | View Graph |
|---|---|---|---|---|---|
| Brassica juncea | Jie Zi(芥子) | India Mustard Seed | Warm, Pungent | Lung, Spleen, Stomach | View Graph |
Butyl Isothiocyanate can be used not only as an edible perfume, but also as an antiseptic and the synthesis of other important fine chemicals.
Note: Click anywhere in the blank, you can drag the whole dynamic diagram. Click on a node, you can drag his location to see it more clearly. The blue circle represents pharmacology, toxicology, or daily use. Orange hexagon represents the pungent compounds.
1. Mustaev A, Kurepina N. Isothiocyanate compounds, pharmaceutical compositions, and uses thereof: U.S. Patent 8,859,798[P]. 2014-10-14.
2. Mustaev A, Kurepina N. Isothiocyanate compounds, pharmaceutical compositions, and uses thereof: U.S. Patent 9,586,907[P]. 2017-3-7.
3. Raffo A, Masci M, Moneta E, et al. Characterization of volatiles and identification of odor-active compounds of rocket leaves[J]. Food chemistry, 2018, 240: 1161-1170.