(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
TL;DR: (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile (CAS 5472-52-6) is a chemical compound with molecular formula C9H6N2O3S and molecular weight 222.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetonitrile
Also Known As: N-cyanomethylsaccharin, saccharin-2-acetonitrile, N-(Cyanomethyl)saccharin, Maybridge1_001405, (1,1-dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
| Molecular Formula | C9H6N2O3S |
|---|---|
| Molecular Weight | 222.01 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 86.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 222.00992 |
| Heavy Atoms | 15 |
| Complexity | 428.0 |
Chemical Identifiers
| CAS Number | 5472-52-6 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CC#N |
| InChIKey | XOOUGZKBOROESV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile (CAS 5472-52-6), with molecular formula C9H6N2O3S and molecular weight 222.01 g/mol. IUPAC: 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetonitrile.
Chemical Property Profile of (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
Property Insights of (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile. The TPSA of 86.6 Ų falls within the moderate polarity range, balancing permeability and solubility for (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile. Following Lipinski's Rule of Five, (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile has 0 hydrogen bond donor(s) and 4 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 (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile?
The CAS number of (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile is 5472-52-6.
What is the molecular formula of (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile?
The molecular formula of (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile is C9H6N2O3S.
What is the molecular weight of (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile?
The molecular weight of (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile is 222.01 g/mol.
Where can I buy (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile?
You can request a quote for (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.