5-Methylthio-3-phenylisothiazole-4-carbonitrile
TL;DR: 5-Methylthio-3-phenylisothiazole-4-carbonitrile (CAS 90748-89-3) is a chemical compound with molecular formula C11H8N2S2 and molecular weight 232.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methylsulfanyl-3-phenyl-1,2-thiazole-4-carbonitrile
Also Known As: 5-methylthio-3-phenylisothiazole-4-carbonitrile, Isothiazole-4-carbonitrile, 5-methylthio-3-phenyl-, 5-(Methylsulfanyl)-3-phenyl-4-isothiazolecarbonitrile, 5-(Methylsulfanyl)-3-phenyl-4-isothiazolecarbonitrile #, 5-methylsulfanyl-3-phenyl-1,2-thiazole-4-carbonitrile
| Molecular Formula | C11H8N2S2 |
|---|---|
| Molecular Weight | 232.01 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 90.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 232.0129 |
| Heavy Atoms | 15 |
| Complexity | 255.0 |
Chemical Identifiers
| CAS Number | 90748-89-3 |
|---|---|
| SMILES | CSC1=C(C(=NS1)C2=CC=CC=C2)C#N |
| InChIKey | QQMGQRGVBAXBBL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Methylthio-3-phenylisothiazole-4-carbonitrile (CAS 90748-89-3), with molecular formula C11H8N2S2 and molecular weight 232.01 g/mol. IUPAC: 5-methylsulfanyl-3-phenyl-1,2-thiazole-4-carbonitrile.
Chemical Property Profile of 5-Methylthio-3-phenylisothiazole-4-carbonitrile
Property Insights of 5-Methylthio-3-phenylisothiazole-4-carbonitrile
The XLogP value of 3.2 indicates that 5-Methylthio-3-phenylisothiazole-4-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Methylthio-3-phenylisothiazole-4-carbonitrile. Following Lipinski's Rule of Five, 5-Methylthio-3-phenylisothiazole-4-carbonitrile 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-Methylthio-3-phenylisothiazole-4-carbonitrile?
The CAS number of 5-Methylthio-3-phenylisothiazole-4-carbonitrile is 90748-89-3.
What is the molecular formula of 5-Methylthio-3-phenylisothiazole-4-carbonitrile?
The molecular formula of 5-Methylthio-3-phenylisothiazole-4-carbonitrile is C11H8N2S2.
What is the molecular weight of 5-Methylthio-3-phenylisothiazole-4-carbonitrile?
The molecular weight of 5-Methylthio-3-phenylisothiazole-4-carbonitrile is 232.01 g/mol.
Where can I buy 5-Methylthio-3-phenylisothiazole-4-carbonitrile?
You can request a quote for 5-Methylthio-3-phenylisothiazole-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Methylthio-3-phenylisothiazole-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-Methylthio-3-phenylisothiazole-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.