4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone
TL;DR: 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone (CAS 27410-83-9) is a chemical compound with molecular formula C11H11NOS2 and molecular weight 237.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butan-2-one
Also Known As: 4-(2-thioxo-benzothiazol-3-yl)-butan-2-one, NCI60_019929, 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone, 4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butan-2-one, 4-(2-thioxo-1,3-benzothiazol-3-yl)butan-2-one
| Molecular Formula | C11H11NOS2 |
|---|---|
| Molecular Weight | 237.03 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 77.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 237.02821 |
| Heavy Atoms | 15 |
| Complexity | 280.0 |
Chemical Identifiers
| CAS Number | 27410-83-9 |
|---|---|
| SMILES | CC(=O)CCN1C2=CC=CC=C2SC1=S |
| InChIKey | NHEGPVDYHIPIKV-UHFFFAOYSA-N |
Product Overview
4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone (CAS 27410-83-9), with molecular formula C11H11NOS2 and molecular weight 237.03 g/mol. IUPAC: 4-(2-sulfanylidene-1,3-benzothiazol-3-yl)butan-2-one.
Chemical Property Profile of 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone
Property Insights of 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone. The TPSA of 77.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone. Following Lipinski's Rule of Five, 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone 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 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone?
The CAS number of 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone is 27410-83-9.
What is the molecular formula of 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone?
The molecular formula of 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone is C11H11NOS2.
What is the molecular weight of 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone?
The molecular weight of 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone is 237.03 g/mol.
Where can I buy 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone?
You can request a quote for 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-Thioxo-1,3-benzothiazol-3(2H)-yl)-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.