3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile
TL;DR: 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile (CAS 311326-17-7) is a chemical compound with molecular formula C20H18N2S3 and molecular weight 382.0632 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3,5-bis[(3-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile
Also Known As: 3,5-bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile, 3,5-bis[(3-methylbenzyl)sulfanyl]-1,2-thiazole-4-carbonitrile, 3,5-bis[(3-methylphenyl)methylthio]isothiazole-4-carbonitrile, 3,5-bis[(3-methylphenyl)methylsulfanyl]-1,2-thiazole-4-carbonitrile, BIS({[(3-METHYLPHENYL)METHYL]SULFANYL})-1,2-THIAZOLE-4-CARBONITRILE
Technical Specifications
| Molecular Formula | C20H18N2S3 |
| Molecular Weight | 382.0632 g/mol |
| XLogP | 6.1 |
| Topological Polar Surface Area (TPSA) | 116.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 382.0632 Da |
| Heavy Atoms | 25 |
| Complexity | 463.0 |
| SMILES | CC1=CC(=CC=C1)CSC2=C(C(=NS2)SCC3=CC=CC(=C3)C)C#N |
| InChIKey | QRWWDVIXFUUXCS-UHFFFAOYSA-N |
Chemical Property Profile of 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile
Property Insights of 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile
The XLogP value of 6.1 indicates that 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile. Following Lipinski's Rule of Five, 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile?
The CAS number of 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile is 311326-17-7.
What is the molecular formula of 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile?
The molecular formula of 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile is C20H18N2S3.
What is the molecular weight of 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile?
The molecular weight of 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile is 382.0632 g/mol.
Where can I buy 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile?
You can request a quote for 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile?
Yes, CoreyChem provides custom synthesis services for 3,5-Bis((3-methylbenzyl)thio)isothiazole-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.