Hexane-2,3,3-trithiol
PubChem CID: 119097326
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 3.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCCS)C))S)S |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Thiols |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexane-2,3,3-trithiol |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14S3 |
| Inchi Key | CZPIJYNHCQSOEK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-propyl-trithio-propane |
| Esol Class | Soluble |
| Functional Groups | CC(C)(S)S, CS |
| Compound Name | Hexane-2,3,3-trithiol |
| Exact Mass | 182.026 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.026 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H14S3/c1-3-4-6(8,9)5(2)7/h5,7-9H,3-4H2,1-2H3 |
| Smiles | CCCC(C(C)S)(S)S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:ISBN:9780896038776