4-Methylbenzodithiete
TL;DR: 4-Methylbenzodithiete (CAS 81044-79-3) is a chemical compound with molecular formula C7H6S2 and molecular weight 153.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene
Also Known As: 4-Methylbenzodithiete, 4-methyl-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene, 3-Methyl-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene
| Molecular Formula | C7H6S2 |
|---|---|
| Molecular Weight | 153.99 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 56.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 153.99109 |
| Heavy Atoms | 9 |
| Complexity | 113.0 |
Chemical Identifiers
| CAS Number | 81044-79-3 |
|---|---|
| SMILES | CC1=CC2=C(C=C1)SS2 |
| InChIKey | QVGMWTUHMRKDRN-UHFFFAOYSA-N |
Product Overview
4-Methylbenzodithiete (CAS 81044-79-3), with molecular formula C7H6S2 and molecular weight 153.99 g/mol. IUPAC: 3-methyl-7,8-dithiabicyclo[4.2.0]octa-1(6),2,4-triene.
Chemical Property Profile of 4-Methylbenzodithiete
Property Insights of 4-Methylbenzodithiete
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Methylbenzodithiete. With a topological polar surface area (TPSA) of 56.5 Ų, 4-Methylbenzodithiete exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Methylbenzodithiete 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 4-Methylbenzodithiete?
The CAS number of 4-Methylbenzodithiete is 81044-79-3.
What is the molecular formula of 4-Methylbenzodithiete?
The molecular formula of 4-Methylbenzodithiete is C7H6S2.
What is the molecular weight of 4-Methylbenzodithiete?
The molecular weight of 4-Methylbenzodithiete is 153.99 g/mol.
Where can I buy 4-Methylbenzodithiete?
You can request a quote for 4-Methylbenzodithiete directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Methylbenzodithiete?
Yes, KEHONG BIO provides custom synthesis services for 4-Methylbenzodithiete and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.