TL;DR: 2,2',2'',2'''-(1,4-Dithiane-2,5-diylidenetetrakis(thio))tetrakisacetic acid (CAS 52959-43-0) is a chemical compound with molecular formula C12H16O8S6 and molecular weight 479.91693 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[[2,5,5-tris(carboxymethylsulfanyl)-1,4-dithian-2-yl]sulfanyl]acetic acid
Also Known As: 2,2,5,5-tetrakis(carboxymethylthio)-1,4-dithiane, 2,2',2'',2'''-(1,4-Dithiane-2,5-diylidenetetrakis(thio))tetrakisacetic acid, 2,2,5,5-Tetrakis-(carboxymethylthio)-p-dithian, 2,2',2'',2'''-(1,4-dithiane-2,2,5,5-tetrayltetrasulfanediyl)tetraacetic acid, 2-[[2,5,5-tris(carboxymethylsulfanyl)-1,4-dithian-2-yl]sulfanyl]acetic acid
Top 5 of 3 IPC patent classification(s) from the SureChEMBL global patent database.
| Molecular Formula | C12H16O8S6 |
| Molecular Weight | 479.91693 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 301.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 12 |
| Exact Mass | 479.91693 Da |
| Heavy Atoms | 26 |
| Complexity | 472.0 |
| SMILES | C1C(SCC(S1)(SCC(=O)O)SCC(=O)O)(SCC(=O)O)SCC(=O)O |
| InChIKey | ZGLLJEKDAHITBE-UHFFFAOYSA-N |
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,2',2'',2'''-(1,4-Dithiane-2,5-diylidenetetrakis(thio))tetrakisacetic acid. The TPSA of 301.0 Ų indicates high polarity, suggesting 2,2',2'',2'''-(1,4-Dithiane-2,5-diylidenetetrakis(thio))tetrakisacetic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2,2',2'',2'''-(1,4-Dithiane-2,5-diylidenetetrakis(thio))tetrakisacetic acid has 4 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 2,2',2'',2'''-(1,4-Dithiane-2,5-diylidenetetrakis(thio))tetrakisacetic acid is 52959-43-0.
The molecular formula of 2,2',2'',2'''-(1,4-Dithiane-2,5-diylidenetetrakis(thio))tetrakisacetic acid is C12H16O8S6.
The molecular weight of 2,2',2'',2'''-(1,4-Dithiane-2,5-diylidenetetrakis(thio))tetrakisacetic acid is 479.91693 g/mol.
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