4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-
TL;DR: 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)- (CAS 157139-68-9) is a chemical compound with molecular formula C6H6N2OS2 and molecular weight 185.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methoxy-5-methylsulfanyl-1,2-thiazole-4-carbonitrile
Also Known As: TimTec1_005793, 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-, 3-Methoxy-5-(methylthio)isothiazole-4-carbonitrile, 3-methoxy-5-methylsulfanyl-1,2-thiazole-4-carbonitrile, 3-methoxy-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile
| Molecular Formula | C6H6N2OS2 |
|---|---|
| Molecular Weight | 185.99 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 99.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 185.99216 |
| Heavy Atoms | 11 |
| Complexity | 179.0 |
Chemical Identifiers
| CAS Number | 157139-68-9 |
|---|---|
| SMILES | COC1=NSC(=C1C#N)SC |
| InChIKey | FWSPVOKUDXXEFQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)- (CAS 157139-68-9), with molecular formula C6H6N2OS2 and molecular weight 185.99 g/mol. IUPAC: 3-methoxy-5-methylsulfanyl-1,2-thiazole-4-carbonitrile.
Chemical Property Profile of 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-
Property Insights of 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-. The TPSA of 99.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-. Following Lipinski's Rule of Five, 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)- has 0 hydrogen bond donor(s) and 5 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-methoxy-5-(methylthio)-?
The CAS number of 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)- is 157139-68-9.
What is the molecular formula of 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-?
The molecular formula of 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)- is C6H6N2OS2.
What is the molecular weight of 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-?
The molecular weight of 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)- is 185.99 g/mol.
Where can I buy 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-?
You can request a quote for 4-Isothiazolecarbonitrile, 3-methoxy-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-methoxy-5-(methylthio)-?
Yes, KEHONG BIO provides custom synthesis services for 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.