2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
TL;DR: 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (CAS 65516-76-9) is a chemical compound with molecular formula C8H5F3N2O4S and molecular weight 281.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
Also Known As: (2,6-dinitro-4-(trifluoromethyl)phenyl)(methyl)sulfane, 2-methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
| Molecular Formula | C8H5F3N2O4S |
|---|---|
| Molecular Weight | 281.99 g/mol |
| LogP | 3.2437 |
| Topological Polar Surface Area | 86.28 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 281.99222 |
| Heavy Atoms | 18 |
| Complexity | 482.54892 |
Chemical Identifiers
| CAS Number | 65516-76-9 |
|---|---|
| SMILES | CSC1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] |
Product Overview
2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene (CAS 65516-76-9), with molecular formula C8H5F3N2O4S and molecular weight 281.99 g/mol. IUPAC: 2-methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene.
Chemical Property Profile of 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
Property Insights of 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
The XLogP value of 3.2437 indicates that 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.28 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene. Following Lipinski's Rule of Five, 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene has 0 hydrogen bond donor(s) and 5 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 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The CAS number of 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is 65516-76-9.
What is the molecular formula of 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The molecular formula of 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is C8H5F3N2O4S.
What is the molecular weight of 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
The molecular weight of 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene is 281.99 g/mol.
Where can I buy 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
You can request a quote for 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.