2,4,6-Triethyl-1,3,5-trithiane
PubChem CID: 12487714
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| Compound Synonyms | 2,4,6-TRIETHYL-1,3,5-TRITHIANE, 53897-58-8, SCHEMBL11820605, CHEBI:174133, DTXSID601305445 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCSCCC))SCS6)CC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Trithianes |
| Description | Component of synthetic onion aroma obtained from propanal, H2S and NH3 |
| Scaffold Graph Node Level | C1SCSCS1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,6-triethyl-1,3,5-trithiane |
| Class | Trithianes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C9H18S3 |
| Scaffold Graph Node Bond Level | C1SCSCS1 |
| Inchi Key | PHQSYHLEPPMJSU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,4,6-triethyl-1,3,5-trithiane |
| Esol Class | Moderately soluble |
| Functional Groups | CC1SC(C)SC(C)S1 |
| Compound Name | 2,4,6-Triethyl-1,3,5-trithiane |
| Kingdom | Organic compounds |
| Exact Mass | 222.057 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.057 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 222.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H18S3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3 |
| Smiles | CCC1SC(SC(S1)CC)CC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Trithianes |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:ISBN:9788185042145