Methyl 3-(benzylthio)-2-methylpropionate
TL;DR: Methyl 3-(benzylthio)-2-methylpropionate (CAS 7691-07-8) is a chemical compound with molecular formula C12H16O2S and molecular weight 224.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-benzylsulfanyl-2-methylpropanoate
Also Known As: methyl 3-(benzylsulfanyl)-2-methylpropanoate, Methyl 3-(benzylthio)-2-methylpropanoate, methyl 3-benzylsulfanyl-2-methylpropanoate, METHYL 3-(BENZYLTHIO)-2-METHYLPROPIONATE, J1.041.302H
| Molecular Formula | C12H16O2S |
|---|---|
| Molecular Weight | 224.09 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 224.0871 |
| Heavy Atoms | 15 |
| Complexity | 188.0 |
Chemical Identifiers
| CAS Number | 7691-07-8 |
|---|---|
| SMILES | CC(CSCC1=CC=CC=C1)C(=O)OC |
| InChIKey | VIAAAKCYRCELPR-UHFFFAOYSA-N |
Product Overview
Methyl 3-(benzylthio)-2-methylpropionate (CAS 7691-07-8), with molecular formula C12H16O2S and molecular weight 224.09 g/mol. IUPAC: methyl 3-benzylsulfanyl-2-methylpropanoate.
Chemical Property Profile of Methyl 3-(benzylthio)-2-methylpropionate
Property Insights of Methyl 3-(benzylthio)-2-methylpropionate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-(benzylthio)-2-methylpropionate. With a topological polar surface area (TPSA) of 51.6 Ų, Methyl 3-(benzylthio)-2-methylpropionate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-(benzylthio)-2-methylpropionate 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 3-(benzylthio)-2-methylpropionate?
The CAS number of Methyl 3-(benzylthio)-2-methylpropionate is 7691-07-8.
What is the molecular formula of Methyl 3-(benzylthio)-2-methylpropionate?
The molecular formula of Methyl 3-(benzylthio)-2-methylpropionate is C12H16O2S.
What is the molecular weight of Methyl 3-(benzylthio)-2-methylpropionate?
The molecular weight of Methyl 3-(benzylthio)-2-methylpropionate is 224.09 g/mol.
Where can I buy Methyl 3-(benzylthio)-2-methylpropionate?
You can request a quote for Methyl 3-(benzylthio)-2-methylpropionate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-(benzylthio)-2-methylpropionate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-(benzylthio)-2-methylpropionate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.