5-Chloro-2-n-octyl-4-isothiazolin-3-one
TL;DR: 5-Chloro-2-n-octyl-4-isothiazolin-3-one (CAS 1189719-53-6) is a chemical compound with molecular formula C11H18ClNOS and molecular weight 247.07976 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
5-chloro-2-octyl-1,2-thiazol-3-one
Also Known As: 5-Chloro-2-n-octyl-4-isothiazolin-3-one, 5-chloro-2-octyl-1,2-thiazol-3-one, 3(2H)-Isothiazolone, 5-chloro-2-octyl-, 5-Chloro-2-octyl-3(2H)-isothiazolone, 5-chloro-2-octylisothiazol-3(2H)-one
Technical Specifications
| Molecular Formula | C11H18ClNOS |
| Molecular Weight | 247.07976 g/mol |
| XLogP | 4.3 |
| Topological Polar Surface Area (TPSA) | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 247.07976 Da |
| Heavy Atoms | 15 |
| Complexity | 243.0 |
| SMILES | CCCCCCCCN1C(=O)C=C(S1)Cl |
| InChIKey | PTMXFIUOGSODQW-UHFFFAOYSA-N |
Chemical Property Profile of 5-Chloro-2-n-octyl-4-isothiazolin-3-one
Property Insights of 5-Chloro-2-n-octyl-4-isothiazolin-3-one
The XLogP value of 4.3 indicates that 5-Chloro-2-n-octyl-4-isothiazolin-3-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.6 Ų, 5-Chloro-2-n-octyl-4-isothiazolin-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Chloro-2-n-octyl-4-isothiazolin-3-one has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 5-Chloro-2-n-octyl-4-isothiazolin-3-one?
The CAS number of 5-Chloro-2-n-octyl-4-isothiazolin-3-one is 1189719-53-6.
What is the molecular formula of 5-Chloro-2-n-octyl-4-isothiazolin-3-one?
The molecular formula of 5-Chloro-2-n-octyl-4-isothiazolin-3-one is C11H18ClNOS.
What is the molecular weight of 5-Chloro-2-n-octyl-4-isothiazolin-3-one?
The molecular weight of 5-Chloro-2-n-octyl-4-isothiazolin-3-one is 247.07976 g/mol.
Where can I buy 5-Chloro-2-n-octyl-4-isothiazolin-3-one?
You can request a quote for 5-Chloro-2-n-octyl-4-isothiazolin-3-one directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-Chloro-2-n-octyl-4-isothiazolin-3-one?
Yes, CoreyChem provides custom synthesis services for 5-Chloro-2-n-octyl-4-isothiazolin-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.