Benzodithiete
TL;DR: Benzodithiete (CAS 81044-78-2) is a chemical compound with molecular formula C6H4S2 and molecular weight 139.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene
Also Known As: Benzodithiete, 1,2-benzodithiete, phenylene disulfide, 7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene, 7,8-Dithiabicyclo[4.2.0]octane-1,3,5-triene
| Molecular Formula | C6H4S2 |
|---|---|
| Molecular Weight | 139.98 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 56.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 139.97545 |
| Heavy Atoms | 8 |
| Complexity | 80.0 |
Chemical Identifiers
| CAS Number | 81044-78-2 |
|---|---|
| SMILES | C1=CC=C2C(=C1)SS2 |
| InChIKey | BLTJGCJWPSQEMZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzodithiete (CAS 81044-78-2), with molecular formula C6H4S2 and molecular weight 139.98 g/mol. IUPAC: 7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene.
Chemical Property Profile of Benzodithiete
Property Insights of Benzodithiete
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzodithiete. With a topological polar surface area (TPSA) of 56.5 Ų, Benzodithiete exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzodithiete has 0 hydrogen bond donor(s) and 2 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 Benzodithiete?
The CAS number of Benzodithiete is 81044-78-2.
What is the molecular formula of Benzodithiete?
The molecular formula of Benzodithiete is C6H4S2.
What is the molecular weight of Benzodithiete?
The molecular weight of Benzodithiete is 139.98 g/mol.
Where can I buy Benzodithiete?
You can request a quote for Benzodithiete directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzodithiete?
Yes, KEHONG BIO provides custom synthesis services for Benzodithiete and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.