(1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide
PubChem CID: 162918148
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C12H20O2S4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAZVWEDJVOFUSP-DHBBCTFTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.269 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.97 |
| Compound Name | (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.035 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 324.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8989596000000004 |
| Inchi | InChI=1S/C12H20O2S4/c1-5-7-15-16-11-9(3)10(4)12(18(11)14)17(13)8-6-2/h5-6,8-12H,1,7H2,2-4H3/t9-,10+,11+,12-,17+,18-/m1/s1 |
| Smiles | CC=C[S@](=O)[C@H]1[C@H]([C@H]([C@H]([S@]1=O)SSCC=C)C)C |
| 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