RefChem:118654
TL;DR: RefChem:118654 (CAS 63816-01-3) is a chemical compound with molecular formula C16H22INOS2 and molecular weight 435.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethyl-6-methoxy-5-methyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide
Also Known As: 3-Ethyl-6-methoxy-5-methyl-2-(2-(methylthio)but-1-enyl)benzothiazolium iodide, Benzothiazolium, 3-ethyl-6-methoxy-5-methyl-2-(2-(methylthio)-1-buten-1-yl)-, iodide (1:1), Benzothiazolium, 3-ethyl-6-methoxy-5-methyl-2-(2-(methylthio)-1-butenyl)-, iodide, Benzothiazolium, 3-ethyl-6-methoxy-5-methyl-2-[2-(methylthio)-1-buten-1-yl]-, iodide (1:1), 3-ethyl-6-methoxy-5-methyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide
| Molecular Formula | C16H22INOS2 |
|---|---|
| Molecular Weight | 435.02 g/mol |
| LogP | 1.64 |
| Topological Polar Surface Area | 66.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 435.01874 |
| Heavy Atoms | 21 |
| Complexity | 347.0 |
Chemical Identifiers
| CAS Number | 63816-01-3 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(S1)C=C(C(=C2)C)OC)CC)SC.[I-] |
| InChIKey | LMZNVANCBNRMPZ-UHFFFAOYSA-M |
Product Overview
RefChem:118654 (CAS 63816-01-3), with molecular formula C16H22INOS2 and molecular weight 435.02 g/mol. IUPAC: 3-ethyl-6-methoxy-5-methyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium iodide.
Chemical Property Profile of RefChem:118654
Property Insights of RefChem:118654
The XLogP value of 1.64 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:118654. The TPSA of 66.7 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118654. Following Lipinski's Rule of Five, RefChem:118654 has 0 hydrogen bond donor(s) and 4 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 RefChem:118654?
The CAS number of RefChem:118654 is 63816-01-3.
What is the molecular formula of RefChem:118654?
The molecular formula of RefChem:118654 is C16H22INOS2.
What is the molecular weight of RefChem:118654?
The molecular weight of RefChem:118654 is 435.02 g/mol.
Where can I buy RefChem:118654?
You can request a quote for RefChem:118654 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118654?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118654 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.