1-Isothiocyanato-3-(methylthio)propane; S-Oxide (R-)
AlkaPlorer ID: AK303105
Synonym: 1-Isothiocyanato-3-(methylsulfinyl)propane, 3-(Methylsulfinyl)propyl isothiocyanate, Iberin
IUPAC Name: 1-isothiocyanato-3-methylsulfinylpropane
Structure
SMILES: CS(=O)CCCN=C=S
InChI: InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
InChIKey: LELAOEBVZLPXAZ-UHFFFAOYSA-N
Reference
Effects of MeJA on Arabidopsis metabolome under endogenous JA deficiency
PubChem CID: 10455
CAS: 505-44-2
LOTUS: LTS0079501
NPASS: NPC305935
COCONUT: CNP0161402.2
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 163.26700000000002
TPSA？: 29.43
MolLogP？: 0.8578
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Keap1/Nrf2 | IC50 | 100000.0 | nM | 10.1016/j.bmc.2018.12.026 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | GI | nan | None | 10.1021/acs.jmedchem.6b01025 |
| None | No relevant target | LogD | 0.85 | None | 10.1016/j.bmc.2018.12.026 |
| None | No relevant target | Solubility | 331000.0 | nM | 10.1016/j.bmc.2018.12.026 |
| None | Unchecked | FC | 0.47 | None | 10.1016/j.bmc.2018.12.026 |
| None | Unchecked | IC50 | 31000.0 | nM | 10.1021/acs.jmedchem.6b01025 |
| None | Unchecked | IC50 | 100000.0 | nM | 10.1016/j.bmc.2018.12.026 |