3,5-Bis(methylthio)isothiazole-4-carbonitrile
TL;DR: 3,5-Bis(methylthio)isothiazole-4-carbonitrile (CAS 4886-13-9) is a chemical compound with molecular formula C6H6N2S3 and molecular weight 201.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile
Also Known As: 3,5-Bis(methylthio)isothiazole-4-carbonitrile, Maybridge1_007515, ChemDiv2_004033, 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile, TOSLAB 803524
| Molecular Formula | C6H6N2S3 |
|---|---|
| Molecular Weight | 201.97 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 201.96931 |
| Heavy Atoms | 11 |
| Complexity | 176.0 |
Chemical Identifiers
| CAS Number | 4886-13-9 |
|---|---|
| SMILES | CSC1=C(C(=NS1)SC)C#N |
| InChIKey | BDBFZCOZJOTIFS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,5-Bis(methylthio)isothiazole-4-carbonitrile (CAS 4886-13-9), with molecular formula C6H6N2S3 and molecular weight 201.97 g/mol. IUPAC: 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonitrile.
Chemical Property Profile of 3,5-Bis(methylthio)isothiazole-4-carbonitrile
Property Insights of 3,5-Bis(methylthio)isothiazole-4-carbonitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,5-Bis(methylthio)isothiazole-4-carbonitrile. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,5-Bis(methylthio)isothiazole-4-carbonitrile. Following Lipinski's Rule of Five, 3,5-Bis(methylthio)isothiazole-4-carbonitrile 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 3,5-Bis(methylthio)isothiazole-4-carbonitrile?
The CAS number of 3,5-Bis(methylthio)isothiazole-4-carbonitrile is 4886-13-9.
What is the molecular formula of 3,5-Bis(methylthio)isothiazole-4-carbonitrile?
The molecular formula of 3,5-Bis(methylthio)isothiazole-4-carbonitrile is C6H6N2S3.
What is the molecular weight of 3,5-Bis(methylthio)isothiazole-4-carbonitrile?
The molecular weight of 3,5-Bis(methylthio)isothiazole-4-carbonitrile is 201.97 g/mol.
Where can I buy 3,5-Bis(methylthio)isothiazole-4-carbonitrile?
You can request a quote for 3,5-Bis(methylthio)isothiazole-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5-Bis(methylthio)isothiazole-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,5-Bis(methylthio)isothiazole-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.