4-Nitrophenyl methyl sulfide
TL;DR: 4-Nitrophenyl methyl sulfide (CAS 701-57-5) 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-4-nitrobenzene
Also Known As: 4-Nitrothioanisole, 1-(Methylthio)-4-nitrobenzene, 1-methylsulfanyl-4-nitrobenzene, p-Nitrothioanisole, 1-(Methylsulfanyl)-4-nitrobenzene
| Molecular Formula | C7H7NO2S |
|---|---|
| Molecular Weight | 169.02 g/mol |
| LogP | 2.4 |
| 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 | 138.0 |
Chemical Identifiers
| CAS Number | 701-57-5 |
|---|---|
| SMILES | CSC1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | NEZGPRYOJVPJKL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Nitrophenyl methyl sulfide (CAS 701-57-5), with molecular formula C7H7NO2S and molecular weight 169.02 g/mol. IUPAC: 1-methylsulfanyl-4-nitrobenzene.
Chemical Property Profile of 4-Nitrophenyl methyl sulfide
Property Insights of 4-Nitrophenyl methyl sulfide
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitrophenyl methyl sulfide. The TPSA of 71.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitrophenyl methyl sulfide. Following Lipinski's Rule of Five, 4-Nitrophenyl methyl sulfide 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-Nitrophenyl methyl sulfide?
The CAS number of 4-Nitrophenyl methyl sulfide is 701-57-5.
What is the molecular formula of 4-Nitrophenyl methyl sulfide?
The molecular formula of 4-Nitrophenyl methyl sulfide is C7H7NO2S.
What is the molecular weight of 4-Nitrophenyl methyl sulfide?
The molecular weight of 4-Nitrophenyl methyl sulfide is 169.02 g/mol.
Where can I buy 4-Nitrophenyl methyl sulfide?
You can request a quote for 4-Nitrophenyl methyl sulfide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitrophenyl methyl sulfide?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitrophenyl methyl sulfide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.