trans-3,5-Diethyl-1,2,4-trithiolane
PubChem CID: 6432398
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| Compound Synonyms | trans-3,5-Diethyl-1,2,4-trithiolane, UNII-H276S1B73A, 3,5-Diethyl-1,2,4-trithiolane, (E)-, H276S1B73A, FEMA No. 4030, E-, 1,2,4-Trithiolane, 3,5-diethyl-, trans-, 38348-26-4, 1,2,4-Trithiolane, 3,5-diethyl-, (3R,5R)-rel-, (+/-)-3,5-Diethyl-1,2,4-trithiolane, (E)-, SCHEMBL7069635, WQXXXHMEBYGSBG-PHDIDXHHSA-N, FEMA NO. 4030, TRANS-, trans-3,5-Diethyl-1,2,4,-trithiolane, 3,5-DIETHYL-1,2,4-TRITHIOLANE, TRANS-, Q27279542, (+/-)-3,5-DIETHYL-1,2,4-TRITHIOLANE, TRANS-, FEMA NO. 4094, 3,5-DIETHYL-1,2,4-TRITHIOLANE, TRANS-, FEMA NO. 4297, 3,5-DIETHYL-1,2,4-TRITHIOLANE, TRANS- |
|---|---|
| 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 | C1CCCC1 |
| Deep Smiles | CC[C@H]SS[C@@H]S5)CC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Trithiolanes |
| Description | Trans-3,5-diethyl-1,2,4,-trithiolane can be found in garden onion, which makes trans-3,5-diethyl-1,2,4,-trithiolane a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1SCSS1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,5R)-3,5-diethyl-1,2,4-trithiolane |
| Prediction Hob | 1.0 |
| Class | Trithiolanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12S3 |
| Scaffold Graph Node Bond Level | C1SCSS1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQXXXHMEBYGSBG-PHDIDXHHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.593 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.026 |
| Synonyms | 1,2,4-Trithiolane, 3,5-diethyl-, (3R,5R)-rel-, 1,2,4-Trithiolane, 3,5-diethyl-, trans-, trans-3,5-Diethyl-1,2,4-trithiolane, trithiolane, 1-2-4, trans-3-5-diethyl |
| Esol Class | Soluble |
| Functional Groups | C[C@H]1SS[C@H](C)S1 |
| Compound Name | trans-3,5-Diethyl-1,2,4-trithiolane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.01 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.01 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9997506 |
| Inchi | InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1 |
| Smiles | CC[C@@H]1S[C@H](SS1)CC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Trithiolanes |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776