![3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile structure](/static/products/3387/338778-17-9.webp)
3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile
TL;DR: 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile (CAS 338778-17-9) is a chemical compound with molecular formula C12H9ClN2S2 and molecular weight 279.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile
Also Known As: 3-[(3-chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile, 3-{[(3-chlorophenyl)methyl]sulfanyl}-5-methyl-1,2-thiazole-4-carbonitrile, 3-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile, 3-(3-Chlorobenzyl)sulfanyl-5-methyl-4-isothiazolecarbonitrile, 3-[(3-chlorophenyl)methylsulfanyl]-5-methyl-isothiazole-4-carbonitrile
| Molecular Formula | C12H9ClN2S2 |
|---|---|
| Molecular Weight | 279.99 g/mol |
| LogP | 4.2689 |
| Topological Polar Surface Area | 36.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 279.98956 |
| Heavy Atoms | 17 |
| Complexity | 572.1249 |
Chemical Identifiers
| CAS Number | 338778-17-9 |
|---|---|
| SMILES | CC1=C(C(=NS1)SCC2=CC(=CC=C2)Cl)C#N |
Product Overview
3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile (CAS 338778-17-9), with molecular formula C12H9ClN2S2 and molecular weight 279.99 g/mol. IUPAC: 3-[(3-chlorophenyl)methylsulfanyl]-5-methyl-1,2-thiazole-4-carbonitrile.
Chemical Property Profile of 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile
Property Insights of 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile
The XLogP value of 4.2689 indicates that 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.68 Ų, 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile 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 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile?
The CAS number of 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile is 338778-17-9.
What is the molecular formula of 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile?
The molecular formula of 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile is C12H9ClN2S2.
What is the molecular weight of 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile?
The molecular weight of 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile is 279.99 g/mol.
Where can I buy 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile?
You can request a quote for 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-[(3-Chlorobenzyl)sulfanyl]-5-methyl-4-isothiazolecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.