(1R,2R,3R,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide
PubChem CID: 163021510
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| Topological Polar Surface Area | 81.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,3R,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C9H16O2S2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWCBRBXZARMWOF-CTFIUVJVSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.51 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.354 |
| Compound Name | (1R,2R,3R,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.059 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3879258 |
| Inchi | InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4,6-10H,1,5H2,2-3H3/t6-,7-,8+,9-,13-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([S@](=O)[C@H]1CC=C)SO)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 Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients