2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone
TL;DR: 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone (CAS 300815-83-2) is a chemical compound with molecular formula C15H9N3OS2 and molecular weight 311.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate
Also Known As: 2,6-dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone, F1037-0011, {[5-(cyanosulfanyl)-3-[(4-methylphenyl)imino]-6-oxocyclohexa-1,4-dien-1-yl]sulfanyl}formonitrile, 2,6-dithiocyanato-4-(p-tolylimino)-2,5-cyclohexadien-1-one, [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate
| Molecular Formula | C15H9N3OS2 |
|---|---|
| Molecular Weight | 311.02 g/mol |
| LogP | 3.84658 |
| Topological Polar Surface Area | 77.01 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 311.0187 |
| Heavy Atoms | 21 |
| Complexity | 708.60876 |
Chemical Identifiers
| CAS Number | 300815-83-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)N=C2C=C(C(=O)C(=C2)SC#N)SC#N |
Product Overview
2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone (CAS 300815-83-2), with molecular formula C15H9N3OS2 and molecular weight 311.02 g/mol. IUPAC: [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate.
Chemical Property Profile of 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone
Property Insights of 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone
The XLogP value of 3.84658 indicates that 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.01 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone. Following Lipinski's Rule of Five, 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone has 0 hydrogen bond donor(s) and 6 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 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone?
The CAS number of 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone is 300815-83-2.
What is the molecular formula of 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone?
The molecular formula of 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone is C15H9N3OS2.
What is the molecular weight of 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone?
The molecular weight of 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone is 311.02 g/mol.
Where can I buy 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone?
You can request a quote for 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone?
Yes, KEHONG BIO provides custom synthesis services for 2,6-Dithiocyanato-4-(p-tolylimino)cyclohexa-2,5-dienone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.