Methyl 4-(methylthio)butyrate
TL;DR: Methyl 4-(methylthio)butyrate (CAS 53053-51-3) is a chemical compound with molecular formula C6H12O2S and molecular weight 148.0558 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 4-methylsulfanylbutanoate
Also Known As: Methyl 4-(methylthio)butyrate, Methyl 4-(methylthio)butanoate, methyl 4-methylsulfanylbutanoate, Methyl 4-(methylsulfanyl)butanoate, FEMA No. 3412
Application Areas
Top 5 of 4 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C6H12O2S |
| Molecular Weight | 148.0558 g/mol |
| XLogP | 1.4 |
| Topological Polar Surface Area (TPSA) | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 148.0558 Da |
| Heavy Atoms | 9 |
| Complexity | 83.0 |
| Boiling Point | 110.00 °C. @ 20.00 mm Hg |
| Density | 0.953-0.957 |
| Refractive Index | 1.467-1.477 |
| Solubility | insoluble in water; soluble in alcohol |
| SMILES | COC(=O)CCCSC |
| InChIKey | HQDLZISNHUMXEA-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 4-(methylthio)butyrate
Property Insights of Methyl 4-(methylthio)butyrate
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 4-(methylthio)butyrate. With a topological polar surface area (TPSA) of 51.6 Ų, Methyl 4-(methylthio)butyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 4-(methylthio)butyrate 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
What is the CAS number of Methyl 4-(methylthio)butyrate?
The CAS number of Methyl 4-(methylthio)butyrate is 53053-51-3.
What is the molecular formula of Methyl 4-(methylthio)butyrate?
The molecular formula of Methyl 4-(methylthio)butyrate is C6H12O2S.
What is the molecular weight of Methyl 4-(methylthio)butyrate?
The molecular weight of Methyl 4-(methylthio)butyrate is 148.0558 g/mol.
Where can I buy Methyl 4-(methylthio)butyrate?
You can request a quote for Methyl 4-(methylthio)butyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 4-(methylthio)butyrate?
Yes, CoreyChem provides custom synthesis services for Methyl 4-(methylthio)butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.