5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile
TL;DR: 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile (CAS 54798-93-5) is a chemical compound with molecular formula C5H3ClN2S2 and molecular weight 189.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Also Known As: 5-Chloro-3-methylthio-4-isothiazolecarbonitrile, 4-Isothiazolecarbonitrile, 5-chloro-3-(methylthio)-, 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile, 5-chloro-3-(methylsulfanyl)-1,2-thiazole-4-carbonitrile, 5-Chloro-3-(methylsulfanyl)-4-isothiazolecarbonitrile #
| Molecular Formula | C5H3ClN2S2 |
|---|---|
| Molecular Weight | 189.94 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 90.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 189.94261 |
| Heavy Atoms | 10 |
| Complexity | 166.0 |
Chemical Identifiers
| CAS Number | 54798-93-5 |
|---|---|
| SMILES | CSC1=NSC(=C1C#N)Cl |
| InChIKey | QCEAOTTUBMXSIS-UHFFFAOYSA-N |
Product Overview
5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile (CAS 54798-93-5), with molecular formula C5H3ClN2S2 and molecular weight 189.94 g/mol. IUPAC: 5-chloro-3-methylsulfanyl-1,2-thiazole-4-carbonitrile.
Chemical Property Profile of 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile
Property Insights of 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile. The TPSA of 90.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile. Following Lipinski's Rule of Five, 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile has 0 hydrogen bond donor(s) and 4 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 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile?
The CAS number of 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile is 54798-93-5.
What is the molecular formula of 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile?
The molecular formula of 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile is C5H3ClN2S2.
What is the molecular weight of 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile?
The molecular weight of 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile is 189.94 g/mol.
Where can I buy 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile?
You can request a quote for 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.