2-Nitrothioanisole
TL;DR: 2-Nitrothioanisole (CAS 354-71-2) is a chemical compound with molecular formula C7H7NO2S and molecular weight 169.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methylsulfanyl-2-nitrobenzene
Also Known As: 2-Nitrothioanisole, Methyl (2-nitrophenyl)sulfane, 1-methylsulfanyl-2-nitrobenzene, 1-methylsulfanyl-2-nitro-benzene, 1-(methylsulfanyl)-2-nitrobenzene
| Molecular Formula | C7H7NO2S |
|---|---|
| Molecular Weight | 169.02 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 71.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 169.01974 |
| Heavy Atoms | 11 |
| Complexity | 146.0 |
Chemical Identifiers
| CAS Number | 354-71-2 |
|---|---|
| SMILES | CSC1=CC=CC=C1[N+](=O)[O-] |
| InChIKey | LYERWKWSYZQUDA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Nitrothioanisole (CAS 354-71-2), with molecular formula C7H7NO2S and molecular weight 169.02 g/mol. IUPAC: 1-methylsulfanyl-2-nitrobenzene.
Chemical Property Profile of 2-Nitrothioanisole
Property Insights of 2-Nitrothioanisole
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Nitrothioanisole. The TPSA of 71.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Nitrothioanisole. Following Lipinski's Rule of Five, 2-Nitrothioanisole 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 2-Nitrothioanisole?
The CAS number of 2-Nitrothioanisole is 354-71-2.
What is the molecular formula of 2-Nitrothioanisole?
The molecular formula of 2-Nitrothioanisole is C7H7NO2S.
What is the molecular weight of 2-Nitrothioanisole?
The molecular weight of 2-Nitrothioanisole is 169.02 g/mol.
Where can I buy 2-Nitrothioanisole?
You can request a quote for 2-Nitrothioanisole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Nitrothioanisole?
Yes, KEHONG BIO provides custom synthesis services for 2-Nitrothioanisole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.