Alyssin, (S)-
PubChem CID: 51548324
Connections displayed (default: 10).
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| Compound Synonyms | Alyssin, (+)-, CXL9G98TPI, Alyssin, (S)-, UNII-CXL9G98TPI, Pentane, 1-isothiocyanato-5-(methylsulfinyl)-, (S)-, 167963-04-4, (S)-alyssin, CHEMBL3337754, AKOS040750370, Q27275879 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-isothiocyanato-5-[(S)-methylsulfinyl]pentane |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C7H13NOS2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IUUQPVQTAUKPPB-NSHDSACASA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.725 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.157 |
| Compound Name | Alyssin, (S)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 191.044 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.044 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 191.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7389902 |
| Inchi | InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1 |
| Smiles | C[S@](=O)CCCCCN=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:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all