prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfite
PubChem CID: 56599518
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| Topological Polar Surface Area | 80.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfite |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C9H14O3S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTVQYCROEGCVCY-WEVVVXLNSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 9.0 |
| Compound Name | prop-2-enyl [(E)-3-prop-2-enylsulfanylprop-2-enyl] sulfite |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.038 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 234.038 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 234.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1416204 |
| Inchi | InChI=1S/C9H14O3S2/c1-3-6-11-14(10)12-7-5-9-13-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+ |
| Smiles | C=CCOS(=O)OC/C=C/SCC=C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients