4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane
TL;DR: 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane (CAS 119963-45-0) is a chemical compound with molecular formula C16H19NO3S and molecular weight 305.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-tert-butyl-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Also Known As: p-Ncs-tbob, 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane, 4-TERT-BUTYL-1-(4-ISOTHIOCYANATOPHENYL)-2,6,7-TRIOXABICYCLO[2.2.2]OCTANE, 1-tert-butyl-4-(4-isothiocyanatophenyl)-3,5,8-trioxabicyclo[2.2.2]octane, 2,6,7-Trioxabicyclo[2.2.2]octane,4-(1,1-dimethylethyl)-1-(4-isothiocyanatophenyl)-
| Molecular Formula | C16H19NO3S |
|---|---|
| Molecular Weight | 305.11 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 305.10855 |
| Heavy Atoms | 21 |
| Complexity | 420.0 |
Chemical Identifiers
| CAS Number | 119963-45-0 |
|---|---|
| SMILES | CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)N=C=S |
| InChIKey | YQBOEEPCDKMJBG-UHFFFAOYSA-N |
Product Overview
4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane (CAS 119963-45-0), with molecular formula C16H19NO3S and molecular weight 305.11 g/mol. IUPAC: 4-tert-butyl-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
Chemical Property Profile of 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane
Property Insights of 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane
The XLogP value of 4.1 indicates that 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane. Following Lipinski's Rule of Five, 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane 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 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane?
The CAS number of 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane is 119963-45-0.
What is the molecular formula of 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane?
The molecular formula of 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane is C16H19NO3S.
What is the molecular weight of 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane?
The molecular weight of 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane is 305.11 g/mol.
Where can I buy 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane?
You can request a quote for 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane?
Yes, KEHONG BIO provides custom synthesis services for 4-(t-Butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.