1,3-Benzodithiole, 2-methyl-
TL;DR: 1,3-Benzodithiole, 2-methyl- (CAS 68486-94-2) is a chemical compound with molecular formula C8H8S2 and molecular weight 168.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-1,3-benzodithiole
Also Known As: 1,3-Benzodithiole, 2-methyl-, 2-methyl-1,3-benzodithiole, 2-Methyl-1,3-benzodithiol, 2-methyl-2H-1,3-benzodithiole, 2beta-Methyl-1,3-benzodithiol
| Molecular Formula | C8H8S2 |
|---|---|
| Molecular Weight | 168.01 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 50.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 168.00674 |
| Heavy Atoms | 10 |
| Complexity | 110.0 |
Chemical Identifiers
| CAS Number | 68486-94-2 |
|---|---|
| SMILES | CC1SC2=CC=CC=C2S1 |
| InChIKey | SERNQPLHRKGTSJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Benzodithiole, 2-methyl- (CAS 68486-94-2), with molecular formula C8H8S2 and molecular weight 168.01 g/mol. IUPAC: 2-methyl-1,3-benzodithiole.
Chemical Property Profile of 1,3-Benzodithiole, 2-methyl-
Property Insights of 1,3-Benzodithiole, 2-methyl-
The XLogP value of 3.2 indicates that 1,3-Benzodithiole, 2-methyl- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.6 Ų, 1,3-Benzodithiole, 2-methyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzodithiole, 2-methyl- 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 1,3-Benzodithiole, 2-methyl-?
The CAS number of 1,3-Benzodithiole, 2-methyl- is 68486-94-2.
What is the molecular formula of 1,3-Benzodithiole, 2-methyl-?
The molecular formula of 1,3-Benzodithiole, 2-methyl- is C8H8S2.
What is the molecular weight of 1,3-Benzodithiole, 2-methyl-?
The molecular weight of 1,3-Benzodithiole, 2-methyl- is 168.01 g/mol.
Where can I buy 1,3-Benzodithiole, 2-methyl-?
You can request a quote for 1,3-Benzodithiole, 2-methyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzodithiole, 2-methyl-?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzodithiole, 2-methyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.