sec-Butyl isothiocyanate
| Internal ID | 71103961-5b2c-438b-b82d-77d0a207fdc4 |
| Taxonomy | Organosulfur compounds > Isothiocyanates |
| IUPAC Name | 2-isothiocyanatobutane |
| SMILES (Canonical) | CCC(C)N=C=S |
| SMILES (Isomeric) | CCC(C)N=C=S |
| InChI | InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3 |
| InChI Key | TUFJIDJGIQOYFY-UHFFFAOYSA-N |
| Popularity | 41 references in papers |
| Molecular Formula | C5H9NS |
| Molecular Weight | 115.20 g/mol |
| Exact Mass | 115.04557046 g/mol |
| Topological Polar Surface Area (TPSA) | 44.40 Ų |
| XlogP | 2.80 |
| 4426-79-3 |
| 2-Isothiocyanatobutane |
| 2-Butyl isothiocyanate |
| Butane, 2-isothiocyanato- |
| Isothiocyanic Acid sec-Butyl Ester |
| Isothiocyanic acid, sec-butyl ester |
| 1-Methylpropyl isothiocyanate |
| CHEMBL3593576 |
| 126JI237AW |
| 2-Butylisothiocyanate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 |
680 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 92.29% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.31% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.08% | 95.58% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.42% | 87.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.28% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.21% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Brassica juncea |
| Cardamine amara |
| Cochlearia officinalis |
| Dryopteris arguta |
| Eutrema japonicum |
| PubChem | 78151 |
| LOTUS | LTS0006303 |
| wikiData | Q105337796 |