1-Isothiocyanato-7-(methylthio)heptane
PubChem CID: 10125146
Connections displayed (default: 10).
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| Compound Synonyms | 1-Isothiocyanato-7-(methylthio)heptane, 4430-38-0, 7-methylthioheptyl isothiocyanate, Heptane, 1-isothiocyanato-7-(methylthio)-, (7-Isothiocyanatoheptyl)(methyl)sulfane, 1-Isothiocyanato-7-(methylsulfenyl)-heptane, CHEMBL3593948, SCHEMBL5352877, CHEBI:180375, LDIRGNDMTOGVRB-UHFFFAOYSA-N, DTXSID101282521, 7-(Methylthio)heptyl isothiocyanate, 7-Methylsulfenylheptyl isothiocyanate, BDBM50104728, 1-isothiocyanato-7-methylsulanylheptane, 1-isothiocyanato-7-methylsulfanylheptane, 1-isothiocyanato-7-(methylsulfanyl)heptane, Isothiocyanic acid, 7-(methylthio)heptyl ester |
|---|---|
| Topological Polar Surface Area | 69.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | Flavour compound of Japanese horseradish (Wasabia japonica). 1-Isothiocyanato-7-(methylthio)heptane is found in brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | 1-isothiocyanato-7-methylsulfanylheptane |
| Prediction Hob | 1.0 |
| Target Id | NPT346 |
| Xlogp | 4.2 |
| Molecular Formula | C9H17NS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDIRGNDMTOGVRB-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.276 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.861 |
| Synonyms | 7-(Methylthio)heptyl isothiocyanate |
| Compound Name | 1-Isothiocyanato-7-(methylthio)heptane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 203.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.08 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 203.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2315311999999996 |
| Inchi | InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3 |
| Smiles | CSCCCCCCCN=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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all