4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile
TL;DR: 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile (CAS 110863-33-7) is a chemical compound with molecular formula C11H10N2O3S and molecular weight 250.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanenitrile
Also Known As: N-(3-cyanopropyl)saccharin, 4-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile, 4-(1,1,3-trioxo-2,3-dihydro-1, 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanenitrile, 1,2-Benzisothiazole-2(3H)-butanenitrile,3-oxo-, 1,1-dioxide
| Molecular Formula | C11H10N2O3S |
|---|---|
| Molecular Weight | 250.04 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 86.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 250.04121 |
| Heavy Atoms | 17 |
| Complexity | 457.0 |
Chemical Identifiers
| CAS Number | 110863-33-7 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCCC#N |
| InChIKey | NANSEMNYDSVDBY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile (CAS 110863-33-7), with molecular formula C11H10N2O3S and molecular weight 250.04 g/mol. IUPAC: 4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanenitrile.
Chemical Property Profile of 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile
Property Insights of 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile. The TPSA of 86.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile. Following Lipinski's Rule of Five, 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile 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 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile?
The CAS number of 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile is 110863-33-7.
What is the molecular formula of 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile?
The molecular formula of 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile is C11H10N2O3S.
What is the molecular weight of 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile?
The molecular weight of 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile is 250.04 g/mol.
Where can I buy 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile?
You can request a quote for 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.