3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide
TL;DR: 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide (CAS 63870-43-9) is a chemical compound with molecular formula C14H18INS2 and molecular weight 390.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide
Also Known As: 3-ethyl-2-[2- but-1-enyl]benzothiazoliumiodide, Benzothiazolium, 3-ethyl-2-[2-(methylthio)-1-butenyl]-, iodide, 3-ETHYL-2-[2-(METHYLTHIO)BUT-1-ENYL]BENZOTHIAZOLIUM IODIDE, 3-ethyl-2-[(Z)-2-methylsulfanylbut-1-enyl]-1,3-benzothiazol-3-ium,iodide, Benzothiazolium, 3-ethyl-2-[2-(methylthio)-1-buten-1-yl]-, iodide (1:1)
| Molecular Formula | C14H18INS2 |
|---|---|
| Molecular Weight | 390.99 g/mol |
| LogP | 1.3266 |
| Topological Polar Surface Area | 57.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 390.99255 |
| Heavy Atoms | 18 |
| Complexity | 277.0 |
Chemical Identifiers
| CAS Number | 63870-43-9 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=CC=CC=C2S1)CC)SC.[I-] |
| InChIKey | VRUKJBQALZCTDX-UHFFFAOYSA-M |
Product Overview
3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide (CAS 63870-43-9), with molecular formula C14H18INS2 and molecular weight 390.99 g/mol. IUPAC: 3-ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide.
Chemical Property Profile of 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide
Property Insights of 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide
The XLogP value of 1.3266 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide. With a topological polar surface area (TPSA) of 57.4 Ų, 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide 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 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide?
The CAS number of 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide is 63870-43-9.
What is the molecular formula of 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide?
The molecular formula of 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide is C14H18INS2.
What is the molecular weight of 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide?
The molecular weight of 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide is 390.99 g/mol.
Where can I buy 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide?
You can request a quote for 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide?
Yes, KEHONG BIO provides custom synthesis services for 3-Ethyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.