9M-558S
TL;DR: 9M-558S (CAS 478245-79-3) is a chemical compound with molecular formula C21H12F6N2S and molecular weight 438.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile
Also Known As: 9M-558S, 2-{[3-(trifluoromethyl)benzyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]nicotinonitrile, 4-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile, 4-[3-(trifluoromethyl)phenyl]-2-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)pyridine-3-carbonitrile
| Molecular Formula | C21H12F6N2S |
|---|---|
| Molecular Weight | 438.06 g/mol |
| LogP | 6.95018 |
| Topological Polar Surface Area | 36.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 438.06253 |
| Heavy Atoms | 30 |
| Complexity | 1099.6263 |
Chemical Identifiers
| CAS Number | 478245-79-3 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C(F)(F)F)CSC2=NC=CC(=C2C#N)C3=CC(=CC=C3)C(F)(F)F |
Product Overview
9M-558S (CAS 478245-79-3), with molecular formula C21H12F6N2S and molecular weight 438.06 g/mol. IUPAC: 4-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carbonitrile.
Chemical Property Profile of 9M-558S
Property Insights of 9M-558S
The XLogP value of 6.95018 indicates that 9M-558S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.68 Ų, 9M-558S exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 9M-558S has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 9M-558S?
The CAS number of 9M-558S is 478245-79-3.
What is the molecular formula of 9M-558S?
The molecular formula of 9M-558S is C21H12F6N2S.
What is the molecular weight of 9M-558S?
The molecular weight of 9M-558S is 438.06 g/mol.
Where can I buy 9M-558S?
You can request a quote for 9M-558S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9M-558S?
Yes, KEHONG BIO provides custom synthesis services for 9M-558S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.