6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine
TL;DR: 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine (CAS 136603-65-1) is a chemical compound with molecular formula C13H15F3OS and molecular weight 276.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-tert-butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine
Also Known As: 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine, 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine #, 1,4-Benzoxathiin, 6-(1,1-dimethylethyl)-2,3-dihydro-3-(trifluoromethyl)-, 6-(tert-butyl)-3-(trifluoromethyl)-2,3-dihydrobenzo[b][1,4]oxathiine
| Molecular Formula | C13H15F3OS |
|---|---|
| Molecular Weight | 276.08 g/mol |
| LogP | 5.0 |
| Topological Polar Surface Area | 34.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 276.07956 |
| Heavy Atoms | 18 |
| Complexity | 298.0 |
Chemical Identifiers
| CAS Number | 136603-65-1 |
|---|---|
| SMILES | CC(C)(C)C1=CC2=C(C=C1)OCC(S2)C(F)(F)F |
| InChIKey | BCCUPFGKVCBITR-UHFFFAOYSA-N |
Product Overview
6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine (CAS 136603-65-1), with molecular formula C13H15F3OS and molecular weight 276.08 g/mol. IUPAC: 6-tert-butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine.
Chemical Property Profile of 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine
Property Insights of 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine
The XLogP value of 5.0 indicates that 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 34.5 Ų, 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine 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 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine?
The CAS number of 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine is 136603-65-1.
What is the molecular formula of 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine?
The molecular formula of 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine is C13H15F3OS.
What is the molecular weight of 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine?
The molecular weight of 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine is 276.08 g/mol.
Where can I buy 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine?
You can request a quote for 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine?
Yes, KEHONG BIO provides custom synthesis services for 6-tert-Butyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.