Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)
TL;DR: Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1) (CAS 55514-14-2) is a chemical compound with molecular formula C16H17NO3S3 and molecular weight 367.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
Also Known As: 3-Methyl-2-(methylthio)benzo[d]thiazol-3-ium 4-methylbenzenesulfonate, 4-Methylbenzenesulfonate, Benzothiazolium, p-toluenesulfonate, 3-Methyl-2-methylthiobenzothiozolium p-toluenesulfonate, 3-Methyl-2-(methylthio)-benzothiazolium p-toluenesulfonate
| Molecular Formula | C16H17NO3S3 |
|---|---|
| Molecular Weight | 367.04 g/mol |
| LogP | 3.35 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 367.03705 |
| Heavy Atoms | 23 |
| Complexity | 356.0 |
Chemical Identifiers
| CAS Number | 55514-14-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(SC2=CC=CC=C21)SC |
| InChIKey | SGABZOJLSUJGFH-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1) (CAS 55514-14-2), with molecular formula C16H17NO3S3 and molecular weight 367.04 g/mol. IUPAC: 4-methylbenzenesulfonate;3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium.
Chemical Property Profile of Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)
Property Insights of Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)
The XLogP value of 3.35 indicates that Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 123.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1). Following Lipinski's Rule of Five, Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1) has 0 hydrogen bond donor(s) and 5 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 Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)?
The CAS number of Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1) is 55514-14-2.
What is the molecular formula of Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)?
The molecular formula of Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1) is C16H17NO3S3.
What is the molecular weight of Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)?
The molecular weight of Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1) is 367.04 g/mol.
Where can I buy Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)?
You can request a quote for Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Benzothiazolium, 3-methyl-2-(methylthio)-, 4-methylbenzenesulfonate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.