1-Pentanesulfenothioic acid
PubChem CID: 21251947
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| Compound Synonyms | 1-Pentanesulfenothioic acid, Pentyl hydrodisulfide, JTG2Q65NUC, 1-(Disulfanyl)pentane, PENTANE-1-DITHIOPEROXOL, UNII-JTG2Q65NUC, 86849-52-7, DTXSID50611645, dithiaheptane, 1-(disulanyl)pentane, 1-Pentanesulfenothioate, 1-Pentanesulphenothioate, 1-Pentanesulphenothioic acid, SCHEMBL87767, C5H12S2, DTXCID90562400, CHEBI:173570, Q63392692 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCSS |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Sulfenyl compounds |
| Description | Constituent of chives (Allium schoenoprasum). 1-Pentanesulfenothioic acid is found in chives and onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 29.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(disulfanyl)pentane |
| Prediction Hob | 1.0 |
| Class | Sulfenyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.7 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPLYGYOSWLFGGY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Pentyl hydrodisulfide, 1-Pentanesulfenothioate, 1-Pentanesulphenothioate, 1-Pentanesulphenothioic acid, 1-pentanesulfenothioic acid |
| Esol Class | Soluble |
| Functional Groups | CSS |
| Compound Name | 1-Pentanesulfenothioic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.038 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.038 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.153467 |
| Inchi | InChI=1S/C5H12S2/c1-2-3-4-5-7-6/h6H,2-5H2,1H3 |
| Smiles | CCCCCSS |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sulfenyl compounds |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all