1-Docosanethiol
PubChem CID: 263213
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| Compound Synonyms | 1-Docosanethiol, 7773-83-3, Docosyl Mercaptan, docosane-1-thiol, DTXSID50294659, Docosanethiol, Docosyl Mercaptan, NSC 97595, n-Docosanethiol, , NSC97595, MFCD02262163, SCHEMBL272911, DTXCID60245798, NSC-97595, AKOS028108624, D3905, T71330, 679-885-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCS |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Thiols |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | docosane-1-thiol |
| Veber Rule | False |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 11.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H46S |
| Inchi Key | NNZMLOHQRXHPOZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | 1-docosanethiol |
| Esol Class | Poorly soluble |
| Functional Groups | CS |
| Compound Name | 1-Docosanethiol |
| Exact Mass | 342.332 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.332 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 342.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCS |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Adansonia Digitata (Plant) Rel Props:Reference:https://doi.org/10.1016/j.lwt.2018.03.014