1-isothiocyanato-7-[(S)-methylsulfinyl]heptane
PubChem CID: 163100623
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 188.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-isothiocyanato-7-[(S)-methylsulfinyl]heptane |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C9H17NOS2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGYHCBGORZWBPH-ZDUSSCGKSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.57 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.742 |
| Compound Name | 1-isothiocyanato-7-[(S)-methylsulfinyl]heptane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 219.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.075 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 219.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3479250000000005 |
| Inchi | InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3/t13-/m0/s1 |
| Smiles | C[S@](=O)CCCCCCCN=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