1,2,4,5,7-Pentathiocane
PubChem CID: 522753
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| Compound Synonyms | 1,2,4,5,7-Pentathiocane, 1,2,4,5,7-Pentathiaoctane, 1,2,4,5,7-Pentathiacyclooctane, 81531-39-7, CHEBI:185108, DTXSID301318877 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Description | Constituent of the seeds of petai (Parkia speciosa) and the shiitake mushroom (Lentinus edodes). 1,2,4,5,7-Pentathiocane is found in mushrooms, pulses, and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,4,5,7-pentathiocane |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Xlogp | 2.3 |
| Superclass | Organosulfur compounds |
| Molecular Formula | C3H6S5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFHGOPGLIADNQA-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.961 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.086 |
| Synonyms | 1,2,4,5,7-Pentathiacyclooctane, 1,2,4,5,7-Pentathiaoctane |
| Compound Name | 1,2,4,5,7-Pentathiocane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 201.907 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 201.907 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 202.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -2.5502792000000003 |
| Inchi | InChI=1S/C3H6S5/c1-4-2-6-8-3-7-5-1/h1-3H2 |
| Smiles | C1SCSSCSS1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Organic disulfides |
- 1. Outgoing r'ship
FOUND_INto/from Cyclamen Persicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Genipa Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all