4-(Methylthio)aniline
TL;DR: 4-(Methylthio)aniline (CAS 104-96-1) is a chemical compound with molecular formula C7H9NS and molecular weight 139.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylsulfanylaniline
Also Known As: 4-(Methylthio)aniline, 4-Aminothioanisole, 4-(Methylmercapto)aniline, p-Thioanisidine, p-(Methylthio)aniline
| Molecular Formula | C7H9NS |
|---|---|
| Molecular Weight | 139.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 51.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 139.04558 |
| Heavy Atoms | 9 |
| Complexity | 77.0 |
Chemical Identifiers
| CAS Number | 104-96-1 |
|---|---|
| SMILES | CSC1=CC=C(C=C1)N |
| InChIKey | YKFROQCFVXOUPW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Methylthio)aniline (CAS 104-96-1), with molecular formula C7H9NS and molecular weight 139.05 g/mol. IUPAC: 4-methylsulfanylaniline.
Chemical Property Profile of 4-(Methylthio)aniline
Property Insights of 4-(Methylthio)aniline
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Methylthio)aniline. With a topological polar surface area (TPSA) of 51.3 Ų, 4-(Methylthio)aniline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Methylthio)aniline has 1 hydrogen bond donor(s) and 2 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-(Methylthio)aniline?
The CAS number of 4-(Methylthio)aniline is 104-96-1.
What is the molecular formula of 4-(Methylthio)aniline?
The molecular formula of 4-(Methylthio)aniline is C7H9NS.
What is the molecular weight of 4-(Methylthio)aniline?
The molecular weight of 4-(Methylthio)aniline is 139.05 g/mol.
Where can I buy 4-(Methylthio)aniline?
You can request a quote for 4-(Methylthio)aniline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Methylthio)aniline?
Yes, KEHONG BIO provides custom synthesis services for 4-(Methylthio)aniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.