![Methyl 2-[(Cyanomethyl)thio]benzoate structure](/static/products/5760/57601-89-5.webp)
Methyl 2-[(Cyanomethyl)thio]benzoate
TL;DR: Methyl 2-[(Cyanomethyl)thio]benzoate (CAS 57601-89-5) is a chemical compound with molecular formula C10H9NO2S and molecular weight 207.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(cyanomethylsulfanyl)benzoate
Also Known As: Methyl 2-[(Cyanomethyl)thio]benzoate, Methyl 2-((cyanomethyl)thio)benzoate, Maybridge1_004679, methyl 2-(cyanomethylsulfanyl)benzoate, methyl 2-[(cyanomethyl)sulfanyl]benzoate
| Molecular Formula | C10H9NO2S |
|---|---|
| Molecular Weight | 207.04 g/mol |
| LogP | 2.08888 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 207.0354 |
| Heavy Atoms | 14 |
| Complexity | 370.6299 |
Chemical Identifiers
| CAS Number | 57601-89-5 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1SCC#N |
Product Overview
Methyl 2-[(Cyanomethyl)thio]benzoate (CAS 57601-89-5), with molecular formula C10H9NO2S and molecular weight 207.04 g/mol. IUPAC: methyl 2-(cyanomethylsulfanyl)benzoate.
Chemical Property Profile of Methyl 2-[(Cyanomethyl)thio]benzoate
Property Insights of Methyl 2-[(Cyanomethyl)thio]benzoate
The XLogP value of 2.08888 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-[(Cyanomethyl)thio]benzoate. With a topological polar surface area (TPSA) of 50.09 Ų, Methyl 2-[(Cyanomethyl)thio]benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 2-[(Cyanomethyl)thio]benzoate 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 Methyl 2-[(Cyanomethyl)thio]benzoate?
The CAS number of Methyl 2-[(Cyanomethyl)thio]benzoate is 57601-89-5.
What is the molecular formula of Methyl 2-[(Cyanomethyl)thio]benzoate?
The molecular formula of Methyl 2-[(Cyanomethyl)thio]benzoate is C10H9NO2S.
What is the molecular weight of Methyl 2-[(Cyanomethyl)thio]benzoate?
The molecular weight of Methyl 2-[(Cyanomethyl)thio]benzoate is 207.04 g/mol.
Where can I buy Methyl 2-[(Cyanomethyl)thio]benzoate?
You can request a quote for Methyl 2-[(Cyanomethyl)thio]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-[(Cyanomethyl)thio]benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-[(Cyanomethyl)thio]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.