2-Acetyl-4-nitrothiophene
TL;DR: 2-Acetyl-4-nitrothiophene (CAS 42791-51-5) is a chemical compound with molecular formula C6H5NO3S and molecular weight 171.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(4-nitrothiophen-2-yl)ethanone
Also Known As: 1-(4-nitrothiophen-2-yl)ethanone, 2-ACETYL-4-NITROTHIOPHENE, 1-(4-nitrothiophen-2-yl)ethan-1-one, 2acetyl-4-nitrothiophene, 1-(4-nitro-2-thienyl)ethanone
| Molecular Formula | C6H5NO3S |
|---|---|
| Molecular Weight | 171.00 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 91.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 170.99901 |
| Heavy Atoms | 11 |
| Complexity | 189.0 |
Chemical Identifiers
| CAS Number | 42791-51-5 |
|---|---|
| SMILES | CC(=O)C1=CC(=CS1)[N+](=O)[O-] |
| InChIKey | MURKVQAOBMRVGL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Acetyl-4-nitrothiophene (CAS 42791-51-5), with molecular formula C6H5NO3S and molecular weight 171.00 g/mol. IUPAC: 1-(4-nitrothiophen-2-yl)ethanone.
Chemical Property Profile of 2-Acetyl-4-nitrothiophene
Property Insights of 2-Acetyl-4-nitrothiophene
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Acetyl-4-nitrothiophene. The TPSA of 91.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Acetyl-4-nitrothiophene. Following Lipinski's Rule of Five, 2-Acetyl-4-nitrothiophene 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 2-Acetyl-4-nitrothiophene?
The CAS number of 2-Acetyl-4-nitrothiophene is 42791-51-5.
What is the molecular formula of 2-Acetyl-4-nitrothiophene?
The molecular formula of 2-Acetyl-4-nitrothiophene is C6H5NO3S.
What is the molecular weight of 2-Acetyl-4-nitrothiophene?
The molecular weight of 2-Acetyl-4-nitrothiophene is 171.00 g/mol.
Where can I buy 2-Acetyl-4-nitrothiophene?
You can request a quote for 2-Acetyl-4-nitrothiophene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Acetyl-4-nitrothiophene?
Yes, KEHONG BIO provides custom synthesis services for 2-Acetyl-4-nitrothiophene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.