1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate
TL;DR: 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate (CAS 58077-61-5) is a chemical compound with molecular formula C10H7Cl2NOS and molecular weight 258.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1,1-dichloro-2-(4-methylphenyl)-2-oxoethyl] thiocyanate
Also Known As: 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate, 1,1-dichloro-2-(4-methylphenyl)-2-oxoethyl thiocyanate, [1,1-dichloro-2-(4-methylphenyl)-2-oxoethyl] thiocyanate, 2,2-dichloro-2-(cyanosulfanyl)-1-(4-methylphenyl)ethan-1-one, Thiocyanic acid 1,1-dichloro-2-(4-methylphenyl)-2-oxoethyl ester
| Molecular Formula | C10H7Cl2NOS |
|---|---|
| Molecular Weight | 258.96 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 66.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 258.96255 |
| Heavy Atoms | 15 |
| Complexity | 289.0 |
Chemical Identifiers
| CAS Number | 58077-61-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)C(SC#N)(Cl)Cl |
| InChIKey | YZSQRDNFHWDUJT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate (CAS 58077-61-5), with molecular formula C10H7Cl2NOS and molecular weight 258.96 g/mol. IUPAC: [1,1-dichloro-2-(4-methylphenyl)-2-oxoethyl] thiocyanate.
Chemical Property Profile of 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate
Property Insights of 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate
The XLogP value of 3.9 indicates that 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate. Following Lipinski's Rule of Five, 1,1-Dichloro-2-oxo-2-p-tolylethyl 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 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate?
The CAS number of 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate is 58077-61-5.
What is the molecular formula of 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate?
The molecular formula of 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate is C10H7Cl2NOS.
What is the molecular weight of 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate?
The molecular weight of 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate is 258.96 g/mol.
Where can I buy 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate?
You can request a quote for 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 1,1-Dichloro-2-oxo-2-p-tolylethyl thiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.