4-Chloro-2-octyl-4-isothiazolin-3-one
TL;DR: 4-Chloro-2-octyl-4-isothiazolin-3-one (CAS 64359-80-4) is a chemical compound with molecular formula C11H18ClNOS and molecular weight 247.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-chloro-2-octyl-1,2-thiazol-3-one
Also Known As: Caswell No. 202C, 4-Chloro-2-octyl-4-isothiazolin-3-one, 4-Chloro-2-octyl-2H-isothiazol-3-one, EPA Pesticide Chemical Code 128102, 4-Chloro-2-n-octyl-3(2H)-isothiazolone
| Molecular Formula | C11H18ClNOS |
|---|---|
| Molecular Weight | 247.08 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 247.07976 |
| Heavy Atoms | 15 |
| Complexity | 243.0 |
Chemical Identifiers
| CAS Number | 64359-80-4 |
|---|---|
| SMILES | CCCCCCCCN1C(=O)C(=CS1)Cl |
| InChIKey | PHXZQPLQBTYCFV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Chloro-2-octyl-4-isothiazolin-3-one (CAS 64359-80-4), with molecular formula C11H18ClNOS and molecular weight 247.08 g/mol. IUPAC: 4-chloro-2-octyl-1,2-thiazol-3-one.
Chemical Property Profile of 4-Chloro-2-octyl-4-isothiazolin-3-one
Property Insights of 4-Chloro-2-octyl-4-isothiazolin-3-one
The XLogP value of 4.3 indicates that 4-Chloro-2-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, 4-Chloro-2-octyl-4-isothiazolin-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Chloro-2-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
Frequently Asked Questions
What is the CAS number of 4-Chloro-2-octyl-4-isothiazolin-3-one?
The CAS number of 4-Chloro-2-octyl-4-isothiazolin-3-one is 64359-80-4.
What is the molecular formula of 4-Chloro-2-octyl-4-isothiazolin-3-one?
The molecular formula of 4-Chloro-2-octyl-4-isothiazolin-3-one is C11H18ClNOS.
What is the molecular weight of 4-Chloro-2-octyl-4-isothiazolin-3-one?
The molecular weight of 4-Chloro-2-octyl-4-isothiazolin-3-one is 247.08 g/mol.
Where can I buy 4-Chloro-2-octyl-4-isothiazolin-3-one?
You can request a quote for 4-Chloro-2-octyl-4-isothiazolin-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Chloro-2-octyl-4-isothiazolin-3-one?
Yes, KEHONG BIO provides custom synthesis services for 4-Chloro-2-octyl-4-isothiazolin-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.