e-3-Methylsulfinyl-2-propenyl s-butyl disulfide
PubChem CID: 11138782
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| Compound Synonyms | SCHEMBL2258971, e-3-methylsulfinyl-2-propenyl s-butyl disulfide |
|---|---|
| Topological Polar Surface Area | 86.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[(E)-3-methylsulfinylprop-2-enyl]disulfanyl]butane |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C8H16OS3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRLXFQWCSNFUCF-FNORWQNLSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.083 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.467 |
| Compound Name | e-3-Methylsulfinyl-2-propenyl s-butyl disulfide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.036 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.036 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8748792 |
| Inchi | InChI=1S/C8H16OS3/c1-4-8(2)11-10-6-5-7-12(3)9/h5,7-8H,4,6H2,1-3H3/b7-5+ |
| Smiles | CCC(C)SSC/C=C/S(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Foetida (Plant) Rel Props:Source_db:cmaup_ingredients