4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-
TL;DR: 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)- (CAS 28081-14-3) is a chemical compound with molecular formula C7H5N3S3 and molecular weight 226.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(cyanomethylsulfanyl)-5-methylsulfanyl-1,2-thiazole-4-carbonitrile
Also Known As: 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-, 3-((Cyanomethyl)thio)-5-(methylthio)-4-isothiazolecarbonitrile, 3-[(cyanomethyl)sulfanyl]-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile, 3-(cyanomethylsulfanyl)-5-methylsulfanyl-1,2-thiazole-4-carbonitrile, 4-Isothiazolecarbonitrile,3-[(cyanomethyl)thio]-5-(methylthio)-
| Molecular Formula | C7H5N3S3 |
|---|---|
| Molecular Weight | 226.96 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 226.96455 |
| Heavy Atoms | 13 |
| Complexity | 263.0 |
Chemical Identifiers
| CAS Number | 28081-14-3 |
|---|---|
| SMILES | CSC1=C(C(=NS1)SCC#N)C#N |
| InChIKey | GKJYQTIIZUVXPG-UHFFFAOYSA-N |
Product Overview
4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)- (CAS 28081-14-3), with molecular formula C7H5N3S3 and molecular weight 226.96 g/mol. IUPAC: 3-(cyanomethylsulfanyl)-5-methylsulfanyl-1,2-thiazole-4-carbonitrile.
Chemical Property Profile of 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-
Property Insights of 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-. The TPSA of 139.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-. Following Lipinski's Rule of Five, 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)- 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 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-?
The CAS number of 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)- is 28081-14-3.
What is the molecular formula of 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-?
The molecular formula of 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)- is C7H5N3S3.
What is the molecular weight of 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-?
The molecular weight of 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)- is 226.96 g/mol.
Where can I buy 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-?
You can request a quote for 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)-?
Yes, KEHONG BIO provides custom synthesis services for 4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(methylthio)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.