甲基异噻唑啉酮
TL;DR: 甲基异噻唑啉酮 (CAS 2682-20-4) is a chemical compound with molecular formula C4H5NOS and molecular weight 115.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
甲基异噻唑啉酮
2-methyl-1,2-thiazol-3-one
Also Known As: Methylisothiazolinone, 2-Methyl-4-isothiazolin-3-one, 2-methylisothiazol-3(2h)-one, Neolone, 2-Methyl-3(2H)-isothiazolone
| Molecular Formula | C4H5NOS |
|---|---|
| Molecular Weight | 115.01 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 115.009186 |
| Heavy Atoms | 7 |
| Complexity | 121.0 |
| Melting Point | 50-51 °C |
| Boiling Point | BP: 93 °C at 0.03 mm Hg |
| Density | 1.35 g/mL at 25 °C |
| Solubility | Solubility in: acetonitrile 78.6; methanol 79.1; hexane 2.371; xylenol 15.65 (g/100 mL) |
| Vapor Pressure | 0.062 mm Hg at 25 °C |
Chemical Identifiers
| CAS Number | 2682-20-4 |
|---|---|
| SMILES | CN1C(=O)C=CS1 |
| InChIKey | BEGLCMHJXHIJLR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
甲基异噻唑啉酮 (CAS 2682-20-4), with molecular formula C4H5NOS and molecular weight 115.01 g/mol. IUPAC: 2-methyl-1,2-thiazol-3-one.
Chemical Property Profile of 甲基异噻唑啉酮
Property Insights of 甲基异噻唑啉酮
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 甲基异噻唑啉酮. With a topological polar surface area (TPSA) of 45.6 Ų, 甲基异噻唑啉酮 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 甲基异噻唑啉酮 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 甲基异噻唑啉酮?
The CAS number of 甲基异噻唑啉酮 is 2682-20-4.
What is the molecular formula of 甲基异噻唑啉酮?
The molecular formula of 甲基异噻唑啉酮 is C4H5NOS.
What is the molecular weight of 甲基异噻唑啉酮?
The molecular weight of 甲基异噻唑啉酮 is 115.01 g/mol.
Where can I buy 甲基异噻唑啉酮?
You can request a quote for 甲基异噻唑啉酮 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 甲基异噻唑啉酮?
Yes, KEHONG BIO provides custom synthesis services for 甲基异噻唑啉酮 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.