3,5-Dimethyl-1,2,4-trithiolane
PubChem CID: 32033
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| Compound Synonyms | 3,5-DIMETHYL-1,2,4-TRITHIOLANE, 23654-92-4, 1,2,4-Trithiolane, 3,5-dimethyl-, 2,5-Dimethyl-1,3,4-trithiolane, FEMA No. 3541, EINECS 245-808-6, UNII-FQN903SX70, FQN903SX70, 3,5-Dimethyl-1,2,4-trithiolan, 3,5-dimethyl-1,2,4-trithiolane, A, 3,5-dimethyl-1,2,4-trithiolane, B, FEMA 3541, DTXSID70865108, 3,5-Dimethyl-1,2,-trithiolane, isomer 1, 3,5-Dimethyl-1,2,-trithiolane, isomer 2, 3,5-DIMETHYL-1,2,4-TRITHIACYCLOPENTANE, 3,5-DIMETHYL-1,2,4-TRITHIOLANE [FHFI], (+/-)-3,5-DIMETHYL-1,2,4-TRITHIOLANE, 3,5-DIMETHYL-1,2,4-TRITHIOLANE, (+/-)-, SCHEMBL4946941, DTXCID60813557, AKOS015898779, DB-003358, NS00050717, Q223016, 245-808-6 |
|---|---|
| Ghose Rule | False |
| 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 | CCSSCS5)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Trithiolanes |
| Description | Occurs in roast or boiled pork, beef, mutton and chickenand is also in roasted filberts and cooked potato, beans, shrimp and clam. Flavouring ingredient. 3,5-Dimethyl-1,2,4-trithiolane is found in many foods, some of which are potato, animal foods, crustaceans, and nuts. |
| Scaffold Graph Node Level | C1SCSS1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 56.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dimethyl-1,2,4-trithiolane |
| Class | Trithiolanes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8S3 |
| Scaffold Graph Node Bond Level | C1SCSS1 |
| Inchi Key | HFRUNLRFNNTTPQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,2,4-Trithiolane, 3,5-dimethyl-, 2,5-Dimethyl-1,3,4-trithiolane, 3,5-dimethyl-1,2,-trithiolane, isomer 1, 3,5-dimethyl-1,2,-trithiolane, isomer 2, 3,5-Dimethyl-1,2,4-trithiolan, 3,5-dimethyl-1,2,4-trithiolane, A, 3,5-dimethyl-1,2,4-trithiolane, B, FEMA 3541, 3,5-Dimethyl-1,2,-trithiolane, isomer 1, 3,5-Dimethyl-1,2,-trithiolane, isomer 2, 3,5-Dimethyl-1,2,4-trithiolane, a, 3,5-Dimethyl-1,2,4-trithiolane, b, trans-3,5-dimethyl-1,2,4-trithiolane |
| Esol Class | Soluble |
| Functional Groups | CC1SSC(C)S1 |
| Compound Name | 3,5-Dimethyl-1,2,4-trithiolane |
| Kingdom | Organic compounds |
| Exact Mass | 151.979 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.979 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.3 |
| 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 |
| Inchi | InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3 |
| Smiles | CC1SC(SS1)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Trithiolanes |
- 1. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205