1,2-Benzisothiazol-3(2H)-one
TL;DR: 1,2-Benzisothiazol-3(2H)-one (CAS 2634-33-5) is a chemical compound with molecular formula C7H5NOS and molecular weight 151.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,2-benzothiazol-3-one
Also Known As: 1,2-Benzisothiazol-3(2H)-one, benzisothiazolone, 1,2-Benzisothiazolin-3-one, benzisothiazolinone, 1,2-benzothiazol-3-one
| Molecular Formula | C7H5NOS |
|---|---|
| Molecular Weight | 151.01 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 151.00919 |
| Heavy Atoms | 10 |
| Complexity | 160.0 |
| Melting Point | 156.6 °C |
| Boiling Point | 327.6 °C |
| Density | 1.483 g/cu cm at 20 °C |
| Solubility | In water, 1.1 g/L at 20 °C; 0.938 g/L at 20 °C and pH 4.8; 1.288 g/L at 20 deg and pH 6.7; 1.651 g/L at 20 °C at pH 9.1; 1.198 g/L at 30 °C pH 4.8 |
| Vapor Pressure | 2.78X10-6 mm Hg at 25 °C |
Chemical Identifiers
| CAS Number | 2634-33-5 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)NS2 |
| InChIKey | DMSMPAJRVJJAGA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,2-Benzisothiazol-3(2H)-one (CAS 2634-33-5), with molecular formula C7H5NOS and molecular weight 151.01 g/mol. IUPAC: 1,2-benzothiazol-3-one.
Chemical Property Profile of 1,2-Benzisothiazol-3(2H)-one
Property Insights of 1,2-Benzisothiazol-3(2H)-one
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2-Benzisothiazol-3(2H)-one. With a topological polar surface area (TPSA) of 54.4 Ų, 1,2-Benzisothiazol-3(2H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,2-Benzisothiazol-3(2H)-one has 1 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 1,2-Benzisothiazol-3(2H)-one?
The CAS number of 1,2-Benzisothiazol-3(2H)-one is 2634-33-5.
What is the molecular formula of 1,2-Benzisothiazol-3(2H)-one?
The molecular formula of 1,2-Benzisothiazol-3(2H)-one is C7H5NOS.
What is the molecular weight of 1,2-Benzisothiazol-3(2H)-one?
The molecular weight of 1,2-Benzisothiazol-3(2H)-one is 151.01 g/mol.
Where can I buy 1,2-Benzisothiazol-3(2H)-one?
You can request a quote for 1,2-Benzisothiazol-3(2H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2-Benzisothiazol-3(2H)-one?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Benzisothiazol-3(2H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.