Thiospasmin
TL;DR: Thiospasmin (CAS 3569-59-3) is a chemical compound with molecular formula C18H27IO2S and molecular weight 434.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-dimethylsulfanium iodide
Also Known As: Hexasonium iodide, Thiospasmin, Thiospasmine, Hexasonium, Hexasonii iodidum
| Molecular Formula | C18H27IO2S |
|---|---|
| Molecular Weight | 434.08 g/mol |
| LogP | 0.78 |
| Topological Polar Surface Area | 27.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 434.07764 |
| Heavy Atoms | 22 |
| Complexity | 304.0 |
Chemical Identifiers
| CAS Number | 3569-59-3 |
|---|---|
| SMILES | C[S+](C)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2.[I-] |
| InChIKey | LZXCSAFKUYXBTJ-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Thiospasmin (CAS 3569-59-3), with molecular formula C18H27IO2S and molecular weight 434.08 g/mol. IUPAC: 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-dimethylsulfanium iodide.
Chemical Property Profile of Thiospasmin
Property Insights of Thiospasmin
The XLogP value of 0.78 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thiospasmin. With a topological polar surface area (TPSA) of 27.3 Ų, Thiospasmin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiospasmin 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 Thiospasmin?
The CAS number of Thiospasmin is 3569-59-3.
What is the molecular formula of Thiospasmin?
The molecular formula of Thiospasmin is C18H27IO2S.
What is the molecular weight of Thiospasmin?
The molecular weight of Thiospasmin is 434.08 g/mol.
Where can I buy Thiospasmin?
You can request a quote for Thiospasmin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiospasmin?
Yes, KEHONG BIO provides custom synthesis services for Thiospasmin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.