Methyl (benzylthio)acetate
TL;DR: Methyl (benzylthio)acetate (CAS 17277-59-7) is a chemical compound with molecular formula C10H12O2S and molecular weight 196.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-benzylsulfanylacetate
Also Known As: Methyl 2-(benzylthio)acetate, Methyl (benzylthio)acetate, Methyl S-benzylthioglycolate, methyl 2-benzylsulfanylacetate, methyl(benzylthio)acetate
| Molecular Formula | C10H12O2S |
|---|---|
| Molecular Weight | 196.06 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 196.0558 |
| Heavy Atoms | 13 |
| Complexity | 153.0 |
Chemical Identifiers
| CAS Number | 17277-59-7 |
|---|---|
| SMILES | COC(=O)CSCC1=CC=CC=C1 |
| InChIKey | QQDHRVYAGDFBOI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl (benzylthio)acetate (CAS 17277-59-7), with molecular formula C10H12O2S and molecular weight 196.06 g/mol. IUPAC: methyl 2-benzylsulfanylacetate.
Chemical Property Profile of Methyl (benzylthio)acetate
Property Insights of Methyl (benzylthio)acetate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl (benzylthio)acetate. With a topological polar surface area (TPSA) of 51.6 Ų, Methyl (benzylthio)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl (benzylthio)acetate 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 Methyl (benzylthio)acetate?
The CAS number of Methyl (benzylthio)acetate is 17277-59-7.
What is the molecular formula of Methyl (benzylthio)acetate?
The molecular formula of Methyl (benzylthio)acetate is C10H12O2S.
What is the molecular weight of Methyl (benzylthio)acetate?
The molecular weight of Methyl (benzylthio)acetate is 196.06 g/mol.
Where can I buy Methyl (benzylthio)acetate?
You can request a quote for Methyl (benzylthio)acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl (benzylthio)acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl (benzylthio)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.