5-(Trifluoromethyl)-2(3H)-benzoxazolethione
TL;DR: 5-(Trifluoromethyl)-2(3H)-benzoxazolethione (CAS 13451-80-4) is a chemical compound with molecular formula C8H4F3NOS and molecular weight 219.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione
Also Known As: 5-(Trifluoromethyl)benzoxazole-2(3H)-thione, 2-Thio-5-(trifluoromethyl)-1,3-benzoxazole, 2-Mercapto-5-trifluoromethylbenzoxazole, 5-Trifluoromethyl-2-mercaptobenzoxazole, 2-BENZOXAZOLINETHIONE, 5-(TRIFLUOROMETHYL)-
| Molecular Formula | C8H4F3NOS |
|---|---|
| Molecular Weight | 219.00 g/mol |
| LogP | 3.50919 |
| Topological Polar Surface Area | 28.93 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 218.99657 |
| Heavy Atoms | 14 |
| Complexity | 525.1013 |
Chemical Identifiers
| CAS Number | 13451-80-4 |
|---|---|
| SMILES | C1=CC2=C(C=C1C(F)(F)F)NC(=S)O2 |
Product Overview
5-(Trifluoromethyl)-2(3H)-benzoxazolethione (CAS 13451-80-4), with molecular formula C8H4F3NOS and molecular weight 219.00 g/mol. IUPAC: 5-(trifluoromethyl)-3H-1,3-benzoxazole-2-thione.
Chemical Property Profile of 5-(Trifluoromethyl)-2(3H)-benzoxazolethione
Property Insights of 5-(Trifluoromethyl)-2(3H)-benzoxazolethione
The XLogP value of 3.50919 indicates that 5-(Trifluoromethyl)-2(3H)-benzoxazolethione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 28.93 Ų, 5-(Trifluoromethyl)-2(3H)-benzoxazolethione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-(Trifluoromethyl)-2(3H)-benzoxazolethione has 1 hydrogen bond donor(s) and 2 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 5-(Trifluoromethyl)-2(3H)-benzoxazolethione?
The CAS number of 5-(Trifluoromethyl)-2(3H)-benzoxazolethione is 13451-80-4.
What is the molecular formula of 5-(Trifluoromethyl)-2(3H)-benzoxazolethione?
The molecular formula of 5-(Trifluoromethyl)-2(3H)-benzoxazolethione is C8H4F3NOS.
What is the molecular weight of 5-(Trifluoromethyl)-2(3H)-benzoxazolethione?
The molecular weight of 5-(Trifluoromethyl)-2(3H)-benzoxazolethione is 219.00 g/mol.
Where can I buy 5-(Trifluoromethyl)-2(3H)-benzoxazolethione?
You can request a quote for 5-(Trifluoromethyl)-2(3H)-benzoxazolethione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-(Trifluoromethyl)-2(3H)-benzoxazolethione?
Yes, KEHONG BIO provides custom synthesis services for 5-(Trifluoromethyl)-2(3H)-benzoxazolethione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.