Methyl 3-(phenylthio)isobutyrate
TL;DR: Methyl 3-(phenylthio)isobutyrate (CAS 777-80-0) is a chemical compound with molecular formula C11H14O2S and molecular weight 210.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-methyl-3-phenylsulfanylpropanoate
Also Known As: Methyl 3-(phenylthio)isobutyrate, METHYL3- ISOBUTYRATE, methyl 2-methyl-3-phenylsulfanylpropanoate, methyl 2-methyl-3-(phenylsulfanyl)propanoate, Methyl 2-methyl-3-(phenylthio)propanoate
| Molecular Formula | C11H14O2S |
|---|---|
| Molecular Weight | 210.07 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 210.07146 |
| Heavy Atoms | 14 |
| Complexity | 176.0 |
Chemical Identifiers
| CAS Number | 777-80-0 |
|---|---|
| SMILES | CC(CSC1=CC=CC=C1)C(=O)OC |
| InChIKey | GLYXACFPCLUSBA-UHFFFAOYSA-N |
Product Overview
Methyl 3-(phenylthio)isobutyrate (CAS 777-80-0), with molecular formula C11H14O2S and molecular weight 210.07 g/mol. IUPAC: methyl 2-methyl-3-phenylsulfanylpropanoate.
Chemical Property Profile of Methyl 3-(phenylthio)isobutyrate
Property Insights of Methyl 3-(phenylthio)isobutyrate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-(phenylthio)isobutyrate. With a topological polar surface area (TPSA) of 51.6 Ų, Methyl 3-(phenylthio)isobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-(phenylthio)isobutyrate 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-(phenylthio)isobutyrate?
The CAS number of Methyl 3-(phenylthio)isobutyrate is 777-80-0.
What is the molecular formula of Methyl 3-(phenylthio)isobutyrate?
The molecular formula of Methyl 3-(phenylthio)isobutyrate is C11H14O2S.
What is the molecular weight of Methyl 3-(phenylthio)isobutyrate?
The molecular weight of Methyl 3-(phenylthio)isobutyrate is 210.07 g/mol.
Where can I buy Methyl 3-(phenylthio)isobutyrate?
You can request a quote for Methyl 3-(phenylthio)isobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-(phenylthio)isobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-(phenylthio)isobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.