2,4,6-Trimethyl-1,3,5-trithiane
PubChem CID: 17696
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| Compound Synonyms | 2,4,6-TRIMETHYL-1,3,5-TRITHIANE, Trithioacetaldehyde, 2765-04-0, Thioacetaldehyde trimer, 23769-39-3, alpha-Trithioacetaldehyde, 1,3,5-Trithiane, 2,4,6-trimethyl-, 2,4,6-Trimethyl-s-trithiane, beta-Trithioacetaldehyde, s-Trithiane, 2,4,6-trimethyl-, UNII-C6MG282Q6S, Thioacetaldehyde cyclic trimer, 1,3,5-Trimethyl-S-trithiane, K8GLL4NEZI, (2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithiane, 1,3,5-Trimethyl-2,4,6-trithiane, cis-2,4,6-Trimethyl-1,3,5-trithiane, 4HQ3RWP831, C6MG282Q6S, cis,cis-2,4,6-Trimethyl-1,3,5-trithiane, 23769-40-6, DTXSID20863018, S-Trithiane, 2,4,6-trimethyl-, cis-2,4,cis-2,6-, NSC 227897, NSC-227897, 1,3,5-Trithiane, 2,4,6-trimethyl, #1, 1,3,5-Trithiane, 2,4,6-trimethyl, #2, TRANS-2,4,6-TRIMETHYL-1,3,5-TRITHIANE, UNII-K8GLL4NEZI, UNII-4HQ3RWP831, Thioacetaldehyde beta-form [MI], EINECS 245-870-4, beta-2,4,6-Trimethyl-1,3,5-trithiane, 1,5-Trimethyl-s-trithiane, 2,6-Trimethyl-s-trithiane, s-Trithiane,4,6-trimethyl-, SCHEMBL1641407, .BETA.-TRITHIOACETALDEHYDE, DTXCID90811703, CHEBI:169269, .ALPHA.-TRITHIOACETALDEHYDE, 2,6-Trimethyl-1,3,5-trithiane, DTXSID901030914, 1,3,5-Trithiane, 2,4,6-trimethyl-, (2alpha,4alpha,6alpha)-, 2E,6E-Trimethyl-1,3,5-trithiane, NSC227897, 1,5-Trithiane, 2,4,6-trimethyl-, AKOS024337231, 2E,4E,6E-Trimethyl-1,3,5-trithiane, 2E, 4E,6E-Trimethyl-1,3,5-trithiane, THIOACETALDEHYDE .BETA.-FORM [MI], DB-239485, NS00051634, NS00126699, THIOACETALDEHYDE .ALPHA.- FORM [MI], .ALPHA.-2,4,6-TRIMETHYL-1,3,5-TRITHIANE, .BETA.-2,4,6-TRIMETHYL-1,3,5-TRITHIANE, 2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde), Q27259604, Q27282085, 1,3,5-TRITHIANE, 2,4,6-TRIMETHYL-, (2.ALPHA.,4.ALPHA.,6.ALPHA.)-, 1,3,5-TRITHIANE, 2,4,6-TRIMETHYL-, (2.ALPHA.,4.ALPHA.,6.BETA.)-, 668-690-1 |
|---|---|
| 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 | CCSCC)SCS6)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Trithianes |
| Scaffold Graph Node Level | C1SCSCS1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 63.3 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,6-trimethyl-1,3,5-trithiane |
| Class | Trithianes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12S3 |
| Scaffold Graph Node Bond Level | C1SCSCS1 |
| Inchi Key | XQVYLDFSPBXACS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | (2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithiane, 1,3,5-Trimethyl-2,4,6-trithiane, 1,3,5-Trimethyl-S-trithiane, 1,3,5-Trithiane, 2,4,6-trimethyl, #1, 1,3,5-Trithiane, 2,4,6-trimethyl, #2, 2,4,6-Trimethyl-S-trithiane, 2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde), 2E, 4E,6E-Trimethyl-1,3,5-trithiane, 2E,4E,6E-Trimethyl-1,3,5-trithiane, Thioacetaldehyde, Thioacetaldehyde cyclic trimer, Thioacetaldehyde trimer, Trithioacetaldehyde, 2,4,6-trimethyl-1,3,5-trithiane |
| Esol Class | Soluble |
| Functional Groups | CC1SC(C)SC(C)S1 |
| Compound Name | 2,4,6-Trimethyl-1,3,5-trithiane |
| Kingdom | Organic compounds |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 |
| Smiles | CC1SC(SC(S1)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Trithianes |
- 1. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205