4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one
TL;DR: 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one (CAS 158871-28-4) is a chemical compound with molecular formula C9H8N2OS4 and molecular weight 287.95193 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-[[5-(2-cyanoethylsulfanyl)-2-oxo-1,3-dithiol-4-yl]sulfanyl]propanenitrile
Also Known As: 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one, 3-[[5-(2-cyanoethylsulfanyl)-2-oxo-1,3-dithiol-4-yl]sulfanyl]propanenitrile, 4,5-bis(cyanoethylthio)-1,3-dithiol-2-one, Propanenitrile, 3,3'-[(2-oxo-1,3-dithiole-4,5-diyl)bis(thio)]bis-, 4,5-Bis(2'-cyanoethylthio)1-3-dithiol-2-one
Technical Specifications
| Molecular Formula | C9H8N2OS4 |
| Molecular Weight | 287.95193 g/mol |
| XLogP | 2.2 |
| Topological Polar Surface Area (TPSA) | 166.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 287.95193 Da |
| Heavy Atoms | 16 |
| Complexity | 364.0 |
| SMILES | C(CSC1=C(SC(=O)S1)SCCC#N)C#N |
| InChIKey | SIYHFUIJFJOCQE-UHFFFAOYSA-N |
Chemical Property Profile of 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one
Property Insights of 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one. The TPSA of 166.0 Ų indicates high polarity, suggesting 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one?
The CAS number of 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one is 158871-28-4.
What is the molecular formula of 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one?
The molecular formula of 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one is C9H8N2OS4.
What is the molecular weight of 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one?
The molecular weight of 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one is 287.95193 g/mol.
Where can I buy 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one?
You can request a quote for 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one?
Yes, CoreyChem provides custom synthesis services for 4,5-Bis(2-cyanoethylthio)-1,3-dithiol-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.