2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile
TL;DR: 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile (CAS 56952-99-9) is a chemical compound with molecular formula C8HCl3N2S and molecular weight 261.89 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,4,5-trichloro-6-sulfanylbenzene-1,3-dicarbonitrile
Also Known As: 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile, Chlorothalonil (TCPN) metabolite, 2,5,6-trichloro-4-thio-isophthalonitrile, 2,5,6-Trichloro-4-mercaptoisophthalonitrile, 2,4,5-trichloro-6-sulfanyl-benzene-1,3-dicarbonitrile
| Molecular Formula | C8HCl3N2S |
|---|---|
| Molecular Weight | 261.89 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 48.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 261.8926 |
| Heavy Atoms | 14 |
| Complexity | 317.0 |
Chemical Identifiers
| CAS Number | 56952-99-9 |
|---|---|
| SMILES | C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)S |
| InChIKey | KGMXSMDGCRJARP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile (CAS 56952-99-9), with molecular formula C8HCl3N2S and molecular weight 261.89 g/mol. IUPAC: 2,4,5-trichloro-6-sulfanylbenzene-1,3-dicarbonitrile.
Chemical Property Profile of 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile
Property Insights of 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile. With a topological polar surface area (TPSA) of 48.6 Ų, 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile has 1 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 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile?
The CAS number of 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile is 56952-99-9.
What is the molecular formula of 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile?
The molecular formula of 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile is C8HCl3N2S.
What is the molecular weight of 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile?
The molecular weight of 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile is 261.89 g/mol.
Where can I buy 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile?
You can request a quote for 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2,4,5-Trichloro-6-sulfanylbenzene-1,3-dicarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.