5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole
TL;DR: 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole (CAS 94671-00-8) is a chemical compound with molecular formula C11H11BrO2S2 and molecular weight 317.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-bromo-6-(1,3-dithian-2-yl)-1,3-benzodioxole
Also Known As: 5-bromo-6-(1,3-dithian-2-yl)-1,3-benzodioxole, J2.099.314F, Benzo[1,3]dioxole, 5-bromo-6-[1,3]dithian-2-yl-, 5-(1,3-Dithiane-2-yl)-6-bromo-1,3-benzodioxole, 5-bromo-6-(1,3-dithian-2-yl)-2H-1,3-benzodioxole
| Molecular Formula | C11H11BrO2S2 |
|---|---|
| Molecular Weight | 317.94 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 69.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 317.9384 |
| Heavy Atoms | 16 |
| Complexity | 248.0 |
Chemical Identifiers
| CAS Number | 94671-00-8 |
|---|---|
| SMILES | C1CSC(SC1)C2=CC3=C(C=C2Br)OCO3 |
| InChIKey | ADJWQNNVELNXKP-UHFFFAOYSA-N |
Product Overview
5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole (CAS 94671-00-8), with molecular formula C11H11BrO2S2 and molecular weight 317.94 g/mol. IUPAC: 5-bromo-6-(1,3-dithian-2-yl)-1,3-benzodioxole.
Chemical Property Profile of 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole
Property Insights of 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole
The XLogP value of 3.8 indicates that 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole. Following Lipinski's Rule of Five, 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole 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 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole?
The CAS number of 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole is 94671-00-8.
What is the molecular formula of 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole?
The molecular formula of 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole is C11H11BrO2S2.
What is the molecular weight of 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole?
The molecular weight of 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole is 317.94 g/mol.
Where can I buy 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole?
You can request a quote for 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole?
Yes, KEHONG BIO provides custom synthesis services for 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.