5-Bromo-2-(methylsulfanyl)benzonitrile
TL;DR: 5-Bromo-2-(methylsulfanyl)benzonitrile (CAS 391200-05-8) is a chemical compound with molecular formula C8H6BrNS and molecular weight 226.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-bromo-2-methylsulfanylbenzonitrile
Also Known As: 5-Bromo-2-(methylsulfanyl)benzonitrile, 5-bromo-2-(methylthio)benzonitrile, 5-bromo-2-methylsulfanylbenzonitrile, 5-bromo-2-methylsulfanyl-benzonitrile
| Molecular Formula | C8H6BrNS |
|---|---|
| Molecular Weight | 226.94 g/mol |
| LogP | 3.04268 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 226.94043 |
| Heavy Atoms | 11 |
| Complexity | 303.45062 |
Chemical Identifiers
| CAS Number | 391200-05-8 |
|---|---|
| SMILES | CSC1=C(C=C(C=C1)Br)C#N |
Product Overview
5-Bromo-2-(methylsulfanyl)benzonitrile (CAS 391200-05-8), with molecular formula C8H6BrNS and molecular weight 226.94 g/mol. IUPAC: 5-bromo-2-methylsulfanylbenzonitrile.
Chemical Property Profile of 5-Bromo-2-(methylsulfanyl)benzonitrile
Property Insights of 5-Bromo-2-(methylsulfanyl)benzonitrile
The XLogP value of 3.04268 indicates that 5-Bromo-2-(methylsulfanyl)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.79 Ų, 5-Bromo-2-(methylsulfanyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Bromo-2-(methylsulfanyl)benzonitrile has 0 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 5-Bromo-2-(methylsulfanyl)benzonitrile?
The CAS number of 5-Bromo-2-(methylsulfanyl)benzonitrile is 391200-05-8.
What is the molecular formula of 5-Bromo-2-(methylsulfanyl)benzonitrile?
The molecular formula of 5-Bromo-2-(methylsulfanyl)benzonitrile is C8H6BrNS.
What is the molecular weight of 5-Bromo-2-(methylsulfanyl)benzonitrile?
The molecular weight of 5-Bromo-2-(methylsulfanyl)benzonitrile is 226.94 g/mol.
Where can I buy 5-Bromo-2-(methylsulfanyl)benzonitrile?
You can request a quote for 5-Bromo-2-(methylsulfanyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Bromo-2-(methylsulfanyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-Bromo-2-(methylsulfanyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.