(3R)-3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran
PubChem CID: 162846130
Connections displayed (default: 10).
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| Topological Polar Surface Area | 75.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C9H14S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KITBDRDWJWSJFE-SECBINFHSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.525 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.635 |
| Compound Name | (3R)-3-[(prop-2-enyldisulfanyl)methyl]-3,4-dihydro-2H-thiopyran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.026 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.026 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7037544000000002 |
| Inchi | InChI=1S/C9H14S3/c1-2-5-11-12-8-9-4-3-6-10-7-9/h2-3,6,9H,1,4-5,7-8H2/t9-/m1/s1 |
| Smiles | C=CCSSC[C@@H]1CC=CSC1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients