3-(1,3-Benzothiazol-2-yl)butan-2-one
TL;DR: 3-(1,3-Benzothiazol-2-yl)butan-2-one (CAS 676-47-1) is a chemical compound with molecular formula C11H11NOS and molecular weight 205.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzothiazol-2-yl)butan-2-one
Also Known As: 3-(1,3-benzothiazol-2-yl)butan-2-one, 2-Butanone,3-(2-benzothiazolyl)-, 2-Butanone,3-(2-benzothiazolyl)-(9CI), 2-BUTANONE, 3-(2-BENZOTHIAZOLYL)-, 2-Butanone, 3-(2-benzothiazolyl)- (9CI)
| Molecular Formula | C11H11NOS |
|---|---|
| Molecular Weight | 205.06 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 58.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 205.05614 |
| Heavy Atoms | 14 |
| Complexity | 231.0 |
Chemical Identifiers
| CAS Number | 676-47-1 |
|---|---|
| SMILES | CC(C1=NC2=CC=CC=C2S1)C(=O)C |
| InChIKey | ZZDKCNNIPGACNK-UHFFFAOYSA-N |
Product Overview
3-(1,3-Benzothiazol-2-yl)butan-2-one (CAS 676-47-1), with molecular formula C11H11NOS and molecular weight 205.06 g/mol. IUPAC: 3-(1,3-benzothiazol-2-yl)butan-2-one.
Chemical Property Profile of 3-(1,3-Benzothiazol-2-yl)butan-2-one
Property Insights of 3-(1,3-Benzothiazol-2-yl)butan-2-one
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(1,3-Benzothiazol-2-yl)butan-2-one. With a topological polar surface area (TPSA) of 58.2 Ų, 3-(1,3-Benzothiazol-2-yl)butan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(1,3-Benzothiazol-2-yl)butan-2-one 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 3-(1,3-Benzothiazol-2-yl)butan-2-one?
The CAS number of 3-(1,3-Benzothiazol-2-yl)butan-2-one is 676-47-1.
What is the molecular formula of 3-(1,3-Benzothiazol-2-yl)butan-2-one?
The molecular formula of 3-(1,3-Benzothiazol-2-yl)butan-2-one is C11H11NOS.
What is the molecular weight of 3-(1,3-Benzothiazol-2-yl)butan-2-one?
The molecular weight of 3-(1,3-Benzothiazol-2-yl)butan-2-one is 205.06 g/mol.
Where can I buy 3-(1,3-Benzothiazol-2-yl)butan-2-one?
You can request a quote for 3-(1,3-Benzothiazol-2-yl)butan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(1,3-Benzothiazol-2-yl)butan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3-(1,3-Benzothiazol-2-yl)butan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.