S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate
TL;DR: S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate (CAS 64148-48-7) is a chemical compound with molecular formula C16H22O2S2 and molecular weight 310.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-S,3-S-diethyl 5-tert-butylbenzene-1,3-dicarbothioate
Also Known As: 5-t-Butylisophthalsaeure-bis-thiolethylester, 1-S,3-S-diethyl 5-tert-butylbenzene-1,3-dicarbothioate, S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate, 1,3-Benzenedicarbothioicacid, 5-(1,1-dimethylethyl)-, 1,3-diethyl ester, RefChem:382763
| Molecular Formula | C16H22O2S2 |
|---|---|
| Molecular Weight | 310.11 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 84.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 310.1061 |
| Heavy Atoms | 20 |
| Complexity | 321.0 |
Chemical Identifiers
| CAS Number | 64148-48-7 |
|---|---|
| SMILES | CCSC(=O)C1=CC(=CC(=C1)C(C)(C)C)C(=O)SCC |
| InChIKey | PBHPHFMCNVIPGY-UHFFFAOYSA-N |
Product Overview
S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate (CAS 64148-48-7), with molecular formula C16H22O2S2 and molecular weight 310.11 g/mol. IUPAC: 1-S,3-S-diethyl 5-tert-butylbenzene-1,3-dicarbothioate.
Chemical Property Profile of S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate
Property Insights of S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate
The XLogP value of 5.1 indicates that S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 84.7 Ų falls within the moderate polarity range, balancing permeability and solubility for S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate. Following Lipinski's Rule of Five, S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate?
The CAS number of S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate is 64148-48-7.
What is the molecular formula of S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate?
The molecular formula of S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate is C16H22O2S2.
What is the molecular weight of S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate?
The molecular weight of S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate is 310.11 g/mol.
Where can I buy S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate?
You can request a quote for S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate?
Yes, KEHONG BIO provides custom synthesis services for S~1~,S~3~-Diethyl 5-tert-butylbenzene-1,3-dicarbothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.