Thiocyanic acid, 2,4,6-trimethylphenyl ester
TL;DR: Thiocyanic acid, 2,4,6-trimethylphenyl ester (CAS 55757-31-8) is a chemical compound with molecular formula C10H11NS and molecular weight 177.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,4,6-trimethylphenyl) thiocyanate
Also Known As: (2,4,6-trimethylphenyl) thiocyanate, 2,4,6-Trimethylphenyl thiocyanate, Thiocyanic acid, 2,4,6-trimethylphenyl ester, 1,3,5-trimethyl-2-thiocyanato-benzene, Thiocyanic acid,2,4,6-trimethylphenyl ester
| Molecular Formula | C10H11NS |
|---|---|
| Molecular Weight | 177.06 g/mol |
| LogP | 3.18504 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 177.06122 |
| Heavy Atoms | 12 |
| Complexity | 313.1772 |
Chemical Identifiers
| CAS Number | 55757-31-8 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1)C)SC#N)C |
Product Overview
Thiocyanic acid, 2,4,6-trimethylphenyl ester (CAS 55757-31-8), with molecular formula C10H11NS and molecular weight 177.06 g/mol. IUPAC: (2,4,6-trimethylphenyl) thiocyanate.
Chemical Property Profile of Thiocyanic acid, 2,4,6-trimethylphenyl ester
Property Insights of Thiocyanic acid, 2,4,6-trimethylphenyl ester
The XLogP value of 3.18504 indicates that Thiocyanic acid, 2,4,6-trimethylphenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.79 Ų, Thiocyanic acid, 2,4,6-trimethylphenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thiocyanic acid, 2,4,6-trimethylphenyl ester has 0 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 Thiocyanic acid, 2,4,6-trimethylphenyl ester?
The CAS number of Thiocyanic acid, 2,4,6-trimethylphenyl ester is 55757-31-8.
What is the molecular formula of Thiocyanic acid, 2,4,6-trimethylphenyl ester?
The molecular formula of Thiocyanic acid, 2,4,6-trimethylphenyl ester is C10H11NS.
What is the molecular weight of Thiocyanic acid, 2,4,6-trimethylphenyl ester?
The molecular weight of Thiocyanic acid, 2,4,6-trimethylphenyl ester is 177.06 g/mol.
Where can I buy Thiocyanic acid, 2,4,6-trimethylphenyl ester?
You can request a quote for Thiocyanic acid, 2,4,6-trimethylphenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocyanic acid, 2,4,6-trimethylphenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Thiocyanic acid, 2,4,6-trimethylphenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.