3,5-Diethyl-1,2,4-trithiolane
PubChem CID: 520895
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| Compound Synonyms | 3,5-Diethyl-1,2,4-trithiolane, 54644-28-9, 1,2,4-Trithiolane, 3,5-diethyl-, (+/-)-3,5-Diethyl-1,2,4-trithiolane, FEMA No. 4030, UNII-2X9PB2D782, 2X9PB2D782, 3,5-Diethyl-1,2,4-trithiolane, (+/-)-, DTXSID60969922, (+/-)-cis-and trans-3,5-Diethyl-1,2,4-trithiolane [FIFH], SCHEMBL4939277, DTXCID20219899, (+/-)-CIS- AND TRANS-3,5-DIETHYL-1,2,4-TRITHIOLANE, 1,2,4-Trithiolane,3,5-diethyl-, 3,5-Diethyl-1,2,4-trithiolane #, DB-252062, NS00126418, 639-067-1, 957-350-0 |
|---|---|
| Topological Polar Surface Area | 75.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | (+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane is a member of the class of compounds known as trithiolanes. Trithiolanes are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms (+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane is a sulfurous tasting compound found in chives and soft-necked garlic, which makes (+/-)-cis- and trans-3,5-diethyl-1,2,4-trithiolane a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-diethyl-1,2,4-trithiolane |
| Prediction Hob | 1.0 |
| Class | Trithiolanes |
| Xlogp | 3.4 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C6H12S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQXXXHMEBYGSBG-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -2.9997506 |
| Inchi | InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3 |
| Smiles | CCC1SC(SS1)CC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Trithiolanes |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all