1,2-Benzisothiazole-3-acetonitrile
TL;DR: 1,2-Benzisothiazole-3-acetonitrile (CAS 37839-44-4) is a chemical compound with molecular formula C9H6N2S and molecular weight 174.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,2-benzothiazol-3-yl)acetonitrile
Also Known As: 2-(1,2-benzothiazol-3-yl)acetonitrile, 1,2-Benzisothiazole-3-acetonitrile, 1,2-benzisothiazol-3-ylacetonitrile, (1,2-Benzothiazol-3-yl)acetonitrile, 2-benzo[d]isothiazol-3-ylethanenitrile
| Molecular Formula | C9H6N2S |
|---|---|
| Molecular Weight | 174.03 g/mol |
| LogP | 2.36238 |
| Topological Polar Surface Area | 36.68 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 174.02516 |
| Heavy Atoms | 12 |
| Complexity | 438.97043 |
Chemical Identifiers
| CAS Number | 37839-44-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=NS2)CC#N |
Product Overview
1,2-Benzisothiazole-3-acetonitrile (CAS 37839-44-4), with molecular formula C9H6N2S and molecular weight 174.03 g/mol. IUPAC: 2-(1,2-benzothiazol-3-yl)acetonitrile.
Chemical Property Profile of 1,2-Benzisothiazole-3-acetonitrile
Property Insights of 1,2-Benzisothiazole-3-acetonitrile
The XLogP value of 2.36238 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2-Benzisothiazole-3-acetonitrile. With a topological polar surface area (TPSA) of 36.68 Ų, 1,2-Benzisothiazole-3-acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,2-Benzisothiazole-3-acetonitrile has 0 hydrogen bond donor(s) and 3 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-Benzisothiazole-3-acetonitrile?
The CAS number of 1,2-Benzisothiazole-3-acetonitrile is 37839-44-4.
What is the molecular formula of 1,2-Benzisothiazole-3-acetonitrile?
The molecular formula of 1,2-Benzisothiazole-3-acetonitrile is C9H6N2S.
What is the molecular weight of 1,2-Benzisothiazole-3-acetonitrile?
The molecular weight of 1,2-Benzisothiazole-3-acetonitrile is 174.03 g/mol.
Where can I buy 1,2-Benzisothiazole-3-acetonitrile?
You can request a quote for 1,2-Benzisothiazole-3-acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2-Benzisothiazole-3-acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 1,2-Benzisothiazole-3-acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.