8-Methylsulfinyloctyl isothiocyanate
PubChem CID: 9794659
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| Compound Synonyms | 75272-81-0, 8-methylsulfinyloctyl isothiocyanate, Octane, 1-isothiocyanato-8-(methylsulfinyl)-, 8-(Methylsulfinyl)octyl isothiocyanate, 1-isothiocyanato-8-methylsulfinyloctane, 1-isothiocyanato-8-(methylsulfinyl)octane, 1-isothiocyanato-8-methanesulfinyloctane, 1-Isothiocyanato-8-(methylsulfinyl)-octane, 8-(Methylsulfinyl) Octyl Isothiocyanate, Hirsutin?, 31456-68-5, 8-MeSO-octyl-NCS, SCHEMBL2485837, CHEBI:91152, 8-methylsulfinoctyl isothiocyanate, DTXSID40430802, AKOS040758328, (R)-8-Methylsulfinyloctyl isothiocyanate, AS-87954, DA-50025, HY-115770, CS-0255616, G78581, Q27163088 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Inhibits germination of lettuce seeds and affects the growth of the roots of lettuce seedlings |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanato-8-methylsulfinyloctane |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C10H19NOS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCRXKWOQVFKZAG-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 9.0 |
| Synonyms | (R)-8-Methylsulfinyloctyl isothiocyanate, 1-Isothiocyanato-8-(methylsulfinyl)octane, 8-(Methylsulfinyl)octyl isothiocyanate, Hirsutin? |
| Compound Name | 8-Methylsulfinyloctyl isothiocyanate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 233.091 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 233.091 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 233.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7090923999999994 |
| Inchi | InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3 |
| Smiles | CS(=O)CCCCCCCCN=C=S |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients