2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium
TL;DR: 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium (CAS 63149-05-3) is a chemical compound with molecular formula C11H13NO3S3 and molecular weight 303.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Also Known As: Benzothiazolium, 2-(methylthio)-3-(3-sulfopropyl)-, inner salt, 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium, BAS 00009464, 3-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate, 2-METHYLTHIO-3-SULFOPROPYL-BENZOTHIAZOLE-BETAINE
| Molecular Formula | C11H13NO3S3 |
|---|---|
| Molecular Weight | 303.01 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 303.00577 |
| Heavy Atoms | 18 |
| Complexity | 355.0 |
Chemical Identifiers
| CAS Number | 63149-05-3 |
|---|---|
| SMILES | CSC1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)[O-] |
| InChIKey | RREMLVIQMMQLLV-UHFFFAOYSA-N |
Product Overview
2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium (CAS 63149-05-3), with molecular formula C11H13NO3S3 and molecular weight 303.01 g/mol. IUPAC: 3-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.
Chemical Property Profile of 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium
Property Insights of 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium. The TPSA of 123.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium. Following Lipinski's Rule of Five, 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium 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 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium?
The CAS number of 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium is 63149-05-3.
What is the molecular formula of 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium?
The molecular formula of 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium is C11H13NO3S3.
What is the molecular weight of 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium?
The molecular weight of 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium is 303.01 g/mol.
Where can I buy 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium?
You can request a quote for 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium?
Yes, KEHONG BIO provides custom synthesis services for 2-(Methylthio)-3-(3-sulphonatopropyl)benzothiazolium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.