Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate
TL;DR: Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate (CAS 50780-72-8) is a chemical compound with molecular formula C14H22O4S2 and molecular weight 318.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ditert-butyl 2-(1,3-dithiolan-2-ylidene)propanedioate
Also Known As: Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate, Dibutyl 1,3-dithiolan-2-ylidenepropanedioate, J1.566.214J, ditert-butyl 2-(1,3-dithiolan-2-ylidene)propanedioate, Propanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1,1-dimethylethyl) ester
| Molecular Formula | C14H22O4S2 |
|---|---|
| Molecular Weight | 318.10 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 103.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 318.09595 |
| Heavy Atoms | 20 |
| Complexity | 389.0 |
Chemical Identifiers
| CAS Number | 50780-72-8 |
|---|---|
| SMILES | CC(C)(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)(C)C |
| InChIKey | WKIPEGXLMCTGKP-UHFFFAOYSA-N |
Product Overview
Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate (CAS 50780-72-8), with molecular formula C14H22O4S2 and molecular weight 318.10 g/mol. IUPAC: ditert-butyl 2-(1,3-dithiolan-2-ylidene)propanedioate.
Chemical Property Profile of Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate
Property Insights of Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate
The XLogP value of 4.0 indicates that Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 103.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate. Following Lipinski's Rule of Five, Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate?
The CAS number of Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate is 50780-72-8.
What is the molecular formula of Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate?
The molecular formula of Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate is C14H22O4S2.
What is the molecular weight of Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate?
The molecular weight of Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate is 318.10 g/mol.
Where can I buy Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate?
You can request a quote for Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate?
Yes, KEHONG BIO provides custom synthesis services for Bis(1,1-dimethylethyl) 1,3-dithiolan-2-ylidenepropanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.