2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00112 |
| Mol. Weight | 101.167 g/mol |
| LogP | 1.84 |
| Water solubility | 0.00851 mol/L at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 2 |
| Rotatable Bonds | 1 |
| XLogP3-AA | 2.4 |
| Identifiers | |
|---|---|
| Formula | C4H7NS |
| PubChem CID | 75263 |
| FEMA | 4425 |
| Flavor Profile | Savory |
| Smiles | CC(C)N=C=S |
| InChl Key | VHBFEIBMZHEWSX-UHFFFAOYSA-N |
| InChl | InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 |
| CAS Registry Number | 2253-73-8 |
| IUPAC Systematic Name | 2-isothiocyanatopropane |
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 |
Isopropyl Isothiocyanate has alliaceous odor type and alliaceous odor with high strength.It is harmful, flammable, toxic by inhalation, in contact with skin and if swallowed, and irritates to eyes, respiratory system, and skin. Glucoputranjivin and isopropyl isothiocyanate were isolated from an aqueous dry extract of Sisymbrium officinale.
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. Di Sotto, A., Di Giacomo, S., Vitalone, A., Nicoletti, M., & Mazzanti, G. Antimutagenic thio compounds from Sisymbrium officinale[J]. Journal of natural products, 2012, 75(12): 2062-2068.
2. Dehshahri, S., Afsharypuor, S., Asghari, G., & Mohagheghzadeh, A. Determination of volatile glucosinolate degradation products in seed coat, stem and in vitro cultures of Moringa peregrina (Forssk.) Fiori[J]. Research in pharmaceutical sciences, 2012, 7(1): 51.
3. Blažević, I., Radonić, A., Mastelić, J., Zekić, M., Skočibušić, M., & Maravić, A. Hedge mustard (Sisymbrium officinale): chemical diversity of volatiles and their antimicrobial activity[J]. Chemistry & biodiversity, 2010, 7(8): 2023-2034.
4. Hashem F A, Saleh M M. Antimicrobial components of some cruciferae plants (Diplotaxis harra Forsk. and Erucaria microcarpa Boiss.)[J]. Phytotherapy Research: An International Journal Devoted to Pharmacological and Toxicological Evaluation of Natural Product Derivatives, 1999, 13(4): 329-332.
5. http://www.perflavory.com/docs/doc1499071.html