1-Isothiocyanato-8-(methylthio)octane
PubChem CID: 10171359
Connections displayed (default: 10).
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| Compound Synonyms | 4430-41-5, 1-Isothiocyanato-8-(methylthio)octane, 1-Isothiocyanato-8-(methylsulfenyl)-octane, Jirsutin, 1-isothiocyanato-8-methylsulfanyloctane, 8-methylthiooctyl isothiocyanate, (8-Isothiocyanatooctyl)(methyl)sulfane, 1-isothiocyanato-8-(methylsulfanyl)octane, Octane, 1-isothiocyanato-8-(methylthio)-, Isothiocyanic acid, 8-(methylthio)octyl ester, SCHEMBL3115548, YBD9CH2886, 8-(methylthio)octylisothiocyanate, BFBMDZOSZQDEKW-UHFFFAOYSA-N, CHEBI:136947, 8-(Methylthio)octyl isothiocyanate, DTXSID701285878, 8-(methylsulfanyl)octylisothiocyanate |
|---|---|
| Topological Polar Surface Area | 69.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Flavour component of Japanese horseradish (Wasabia japonica). 1-Isothiocyanato-8-(methylthio)octane is found in brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isothiocyanato-8-methylsulfanyloctane |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C10H19NS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFBMDZOSZQDEKW-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.686 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.105 |
| Synonyms | 8-(Methylthio)octyl isothiocyanate |
| Compound Name | 1-Isothiocyanato-8-(methylthio)octane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 217.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 217.096 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 217.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5926985999999994 |
| Inchi | InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3 |
| Smiles | CSCCCCCCCCN=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients