1-isothiocyanato-6-[(S)-methylsulfinyl]hexane
PubChem CID: 94046233
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3337756 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-isothiocyanato-6-[(S)-methylsulfinyl]hexane |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C8H15NOS2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XQZVZULJKVALRI-LBPRGKRZSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.168 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.278 |
| Compound Name | 1-isothiocyanato-6-[(S)-methylsulfinyl]hexane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 205.06 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.06 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 205.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9867576000000005 |
| Inchi | InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1 |
| Smiles | C[S@](=O)CCCCCCN=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 Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paederia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients