(2S,3S)-2-ethenyl-4H-1,3-dithiine 3-oxide
PubChem CID: 163072118
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2-ethenyl-4H-1,3-dithiine 3-oxide |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C6H8OS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHYOPYJAYFACJC-RCOVLWMOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.916 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.232 |
| Compound Name | (2S,3S)-2-ethenyl-4H-1,3-dithiine 3-oxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 160.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.002 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4102305999999998 |
| Inchi | InChI=1S/C6H8OS2/c1-2-6-8-4-3-5-9(6)7/h2-4,6H,1,5H2/t6-,9-/m0/s1 |
| Smiles | C=C[C@H]1SC=CC[S@@]1=O |
| 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