Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1)
TL;DR: Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1) (CAS 20064-98-6) is a chemical compound with molecular formula C9H10INS2 and molecular weight 322.93 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide
Also Known As: 3-methyl-2-(methylthio)benzo[d]thiazol-3-ium iodide, Boc-Cys(Trt)-Pro-OH, 3-Methyl-2-methylthiobenzothiazolium iodide, BENZOTHIAZOLIUM, 3-METHYL-2-METHYLTHIO-, IODIDE, 2-Methylmercaptobenzothiazole N-methiodide
| Molecular Formula | C9H10INS2 |
|---|---|
| Molecular Weight | 322.93 g/mol |
| LogP | -0.55 |
| Topological Polar Surface Area | 57.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 322.92993 |
| Heavy Atoms | 13 |
| Complexity | 163.0 |
Chemical Identifiers
| CAS Number | 20064-98-6 |
|---|---|
| SMILES | C[N+]1=C(SC2=CC=CC=C21)SC.[I-] |
| InChIKey | RKIVJTIIEWIWTN-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)-, iodide (1:1) (CAS 20064-98-6), with molecular formula C9H10INS2 and molecular weight 322.93 g/mol. IUPAC: 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium iodide.
Chemical Property Profile of Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1)
Property Insights of Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1)
The XLogP value of -0.55 indicates that Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 57.4 Ų, Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1) has 0 hydrogen bond donor(s) and 3 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)-, iodide (1:1)?
The CAS number of Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1) is 20064-98-6.
What is the molecular formula of Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1)?
The molecular formula of Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1) is C9H10INS2.
What is the molecular weight of Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1)?
The molecular weight of Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1) is 322.93 g/mol.
Where can I buy Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1)?
You can request a quote for Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (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)-, iodide (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Benzothiazolium, 3-methyl-2-(methylthio)-, iodide (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.