Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate
TL;DR: Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate (CAS 2458-05-1) is a chemical compound with molecular formula C10H13N2O6S3+ and molecular weight 352.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl hydrogen sulfate;3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium
Also Known As: EINECS 219-541-0, Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate, methyl hydrogen sulfate; 3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium
| Molecular Formula | C10H13N2O6S3+ |
|---|---|
| Molecular Weight | 352.99 g/mol |
| LogP | 1.7915 |
| Topological Polar Surface Area | 175.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 2 |
| Exact Mass | 352.99356 |
| Heavy Atoms | 21 |
| Complexity | 363.0 |
Chemical Identifiers
| CAS Number | 2458-05-1 |
|---|---|
| SMILES | C[N+]1=C(SC2=C1C=CC(=C2)[N+](=O)[O-])SC.COS(=O)(=O)O |
| InChIKey | UHXYAEXVNYMRKZ-UHFFFAOYSA-N |
Product Overview
Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate (CAS 2458-05-1), with molecular formula C10H13N2O6S3+ and molecular weight 352.99 g/mol. IUPAC: methyl hydrogen sulfate;3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium.
Chemical Property Profile of Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate
Property Insights of Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate
The XLogP value of 1.7915 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate. The TPSA of 175.0 Ų indicates high polarity, suggesting Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate has 1 hydrogen bond donor(s) and 8 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 Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate?
The CAS number of Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate is 2458-05-1.
What is the molecular formula of Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate?
The molecular formula of Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate is C10H13N2O6S3+.
What is the molecular weight of Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate?
The molecular weight of Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate is 352.99 g/mol.
Where can I buy Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate?
You can request a quote for Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-methyl-2-(methylthio)-6-nitrobenzothiazolium sulphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.