2-Mesityl-2-oxoethyl thiocyanate
TL;DR: 2-Mesityl-2-oxoethyl thiocyanate (CAS 99797-27-0) is a chemical compound with molecular formula C12H13NOS and molecular weight 219.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate
Also Known As: 2-mesityl-2-oxoethyl thiocyanate, 1-Mesityl-2-thiocyanatoethanone, 3,4,6-Trimethylmophenacylthiocyanate, [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate, 2-(cyanosulfanyl)-1-(2,4,6-trimethylphenyl)ethan-1-one
| Molecular Formula | C12H13NOS |
|---|---|
| Molecular Weight | 219.07 g/mol |
| LogP | 3.00884 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 219.0718 |
| Heavy Atoms | 15 |
| Complexity | 408.73364 |
Chemical Identifiers
| CAS Number | 99797-27-0 |
|---|---|
| SMILES | CC1=CC(=C(C(=C1)C)C(=O)CSC#N)C |
Product Overview
2-Mesityl-2-oxoethyl thiocyanate (CAS 99797-27-0), with molecular formula C12H13NOS and molecular weight 219.07 g/mol. IUPAC: [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] thiocyanate.
Chemical Property Profile of 2-Mesityl-2-oxoethyl thiocyanate
Property Insights of 2-Mesityl-2-oxoethyl thiocyanate
The XLogP value of 3.00884 indicates that 2-Mesityl-2-oxoethyl thiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.86 Ų, 2-Mesityl-2-oxoethyl thiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Mesityl-2-oxoethyl thiocyanate has 0 hydrogen bond donor(s) and 3 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 2-Mesityl-2-oxoethyl thiocyanate?
The CAS number of 2-Mesityl-2-oxoethyl thiocyanate is 99797-27-0.
What is the molecular formula of 2-Mesityl-2-oxoethyl thiocyanate?
The molecular formula of 2-Mesityl-2-oxoethyl thiocyanate is C12H13NOS.
What is the molecular weight of 2-Mesityl-2-oxoethyl thiocyanate?
The molecular weight of 2-Mesityl-2-oxoethyl thiocyanate is 219.07 g/mol.
Where can I buy 2-Mesityl-2-oxoethyl thiocyanate?
You can request a quote for 2-Mesityl-2-oxoethyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Mesityl-2-oxoethyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Mesityl-2-oxoethyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.