(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol
PubChem CID: 101204867
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | SCCCCS[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 219.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O5S2 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | KLCCXNQDUKUOBK-SPFKKGSWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 4-mercaptobutyl-glucosinolate |
| Esol Class | Very soluble |
| Functional Groups | CO, CS, CS[C@@H](C)OC |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-sulfanylbutylsulfanyl)oxane-3,4,5-triol |
| Exact Mass | 284.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.075 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 284.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H20O5S2/c11-5-6-7(12)8(13)9(14)10(15-6)17-4-2-1-3-16/h6-14,16H,1-5H2/t6-,7-,8+,9-,10+/m1/s1 |
| Smiles | C(CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CS |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279