O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate
TL;DR: O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate (CAS 36438-69-4) is a chemical compound with molecular formula C12H14O2S2 and molecular weight 254.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-O,3-O-diethyl benzene-1,3-dicarbothioate
Also Known As: diethyl dithioisophthalate, Isophthalsaeure-bis-thionethylester, 1-O,3-O-diethyl benzene-1,3-dicarbothioate, O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate, ETHOXY-(3-ETHOXYCARBOTHIOYLPHENYL)METHANETHIONE
| Molecular Formula | C12H14O2S2 |
|---|---|
| Molecular Weight | 254.04 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 82.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 254.04352 |
| Heavy Atoms | 16 |
| Complexity | 229.0 |
Chemical Identifiers
| CAS Number | 36438-69-4 |
|---|---|
| SMILES | CCOC(=S)C1=CC(=CC=C1)C(=S)OCC |
| InChIKey | NEDVASVUOTXDKY-UHFFFAOYSA-N |
Product Overview
O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate (CAS 36438-69-4), with molecular formula C12H14O2S2 and molecular weight 254.04 g/mol. IUPAC: 1-O,3-O-diethyl benzene-1,3-dicarbothioate.
Chemical Property Profile of O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate
Property Insights of O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate
The XLogP value of 3.6 indicates that O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.6 Ų falls within the moderate polarity range, balancing permeability and solubility for O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate. Following Lipinski's Rule of Five, O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate has 0 hydrogen bond donor(s) and 4 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 O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate?
The CAS number of O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate is 36438-69-4.
What is the molecular formula of O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate?
The molecular formula of O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate is C12H14O2S2.
What is the molecular weight of O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate?
The molecular weight of O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate is 254.04 g/mol.
Where can I buy O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate?
You can request a quote for O~1~,O~3~-Diethyl benzene-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 O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate?
Yes, KEHONG BIO provides custom synthesis services for O~1~,O~3~-Diethyl benzene-1,3-dicarbothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.