2,6-DI-Tert-butyl-4-thiocyanato-phenol
TL;DR: 2,6-DI-Tert-butyl-4-thiocyanato-phenol (CAS 3957-71-9) is a chemical compound with molecular formula C15H21NOS and molecular weight 263.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3,5-ditert-butyl-4-hydroxyphenyl) thiocyanate
Also Known As: Probucol Impurity 10, 2,6-DI-TERT-BUTYL-4-THIOCYANATO-PHENOL, 2,6-di-tert-butyl-4-thiocyanatophenol, 2,6-Di(tert-butyl)-4-thiocyanatophenol, 3,5-Ditert-butyl-4-hydroxyphenyl thiocyanate
| Molecular Formula | C15H21NOS |
|---|---|
| Molecular Weight | 263.13 g/mol |
| LogP | 5.5 |
| Topological Polar Surface Area | 69.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 263.1344 |
| Heavy Atoms | 18 |
| Complexity | 307.0 |
Chemical Identifiers
| CAS Number | 3957-71-9 |
|---|---|
| SMILES | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC#N |
| InChIKey | DTXYORKWCOQPMN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,6-DI-Tert-butyl-4-thiocyanato-phenol (CAS 3957-71-9), with molecular formula C15H21NOS and molecular weight 263.13 g/mol. IUPAC: (3,5-ditert-butyl-4-hydroxyphenyl) thiocyanate.
Chemical Property Profile of 2,6-DI-Tert-butyl-4-thiocyanato-phenol
Property Insights of 2,6-DI-Tert-butyl-4-thiocyanato-phenol
The XLogP value of 5.5 indicates that 2,6-DI-Tert-butyl-4-thiocyanato-phenol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,6-DI-Tert-butyl-4-thiocyanato-phenol. Following Lipinski's Rule of Five, 2,6-DI-Tert-butyl-4-thiocyanato-phenol has 1 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 2,6-DI-Tert-butyl-4-thiocyanato-phenol?
The CAS number of 2,6-DI-Tert-butyl-4-thiocyanato-phenol is 3957-71-9.
What is the molecular formula of 2,6-DI-Tert-butyl-4-thiocyanato-phenol?
The molecular formula of 2,6-DI-Tert-butyl-4-thiocyanato-phenol is C15H21NOS.
What is the molecular weight of 2,6-DI-Tert-butyl-4-thiocyanato-phenol?
The molecular weight of 2,6-DI-Tert-butyl-4-thiocyanato-phenol is 263.13 g/mol.
Where can I buy 2,6-DI-Tert-butyl-4-thiocyanato-phenol?
You can request a quote for 2,6-DI-Tert-butyl-4-thiocyanato-phenol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6-DI-Tert-butyl-4-thiocyanato-phenol?
Yes, KEHONG BIO provides custom synthesis services for 2,6-DI-Tert-butyl-4-thiocyanato-phenol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.