(E)-1-(prop-2-enyldisulfanyl)-3-[(R)-prop-2-enylsulfinyl]prop-1-ene
PubChem CID: 76962524
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-1-(prop-2-enyldisulfanyl)-3-[(R)-prop-2-enylsulfinyl]prop-1-ene |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C9H14OS3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXELFRRANAOWSF-VUDGCMKMSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.32 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.13 |
| Compound Name | (E)-1-(prop-2-enyldisulfanyl)-3-[(R)-prop-2-enylsulfinyl]prop-1-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.021 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.021 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8426481999999997 |
| Inchi | InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+/t13-/m1/s1 |
| Smiles | C=CCSS/C=C/C[S@](=O)CC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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