s,s'-Ethylidene dithioacetate
PubChem CID: 12453928
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| Compound Synonyms | s,s'-ethylidene dithioacetate, 20266-80-2, 1,1-bis-acetylsulfanyl-ethane, 8AD44G5TAR, 1,1-Ethanedithiol, diacetate, SCHEMBL7109897, DTXSID501273851, Ethanethioic acid, S,S'-ethylidene ester, S-(1-Ethanoylsulfanylethyl) ethanethioate, Acetic acid, thio-, S,S'-ethylidene ester, Ethanethioic acid, S,Sa(2)-ethylidene ester, 1-{[1-(acetylsulfanyl)ethyl]sulfanyl}ethan-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCSC=O)C)))SC=O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Thioacetals |
| Description | Isolated from orange juice. S,S'-Ethylidene dithioacetate is found in citrus. |
| Classyfire Subclass | Dithioacetals |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | S-(1-acetylsulfanylethyl) ethanethioate |
| Class | Thioacetals |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.6 |
| Superclass | Organosulfur compounds |
| Subclass | Dithioacetals |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2S2 |
| Inchi Key | LYDNSJZGZJIMLH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | S,S'-Ethylidene dithioacetate, S,S'-ethylidene dithioacetic acid, 1-{[1-(acetylsulphanyl)ethyl]sulphanyl}ethan-1-one, s,s’-ethylidene dithioacetate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)SC(C)SC(C)=O |
| Compound Name | s,s'-Ethylidene dithioacetate |
| Kingdom | Organic compounds |
| Exact Mass | 178.012 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.012 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 178.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H10O2S2/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3 |
| Smiles | CC(SC(=O)C)SC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dithioacetals |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025