Methyl isobutanethioate
TL;DR: Methyl isobutanethioate (CAS 42479-88-9) is a chemical compound with molecular formula C5H10OS and molecular weight 118.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-methyl 2-methylpropanethioate
Also Known As: S-Methyl 2-methylpropanethioate, Methyl isobutanethioate, FEMA No. 4586, S-methyl thioisobutyrate, Methyl thioisobutyric acid
| Molecular Formula | C5H10OS |
|---|---|
| Molecular Weight | 118.05 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 118.045235 |
| Heavy Atoms | 7 |
| Complexity | 68.0 |
Chemical Identifiers
| CAS Number | 42479-88-9 |
|---|---|
| SMILES | CC(C)C(=O)SC |
| InChIKey | JODNYDRGCYHKRC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl isobutanethioate (CAS 42479-88-9), with molecular formula C5H10OS and molecular weight 118.05 g/mol. IUPAC: S-methyl 2-methylpropanethioate.
Chemical Property Profile of Methyl isobutanethioate
Property Insights of Methyl isobutanethioate
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl isobutanethioate. With a topological polar surface area (TPSA) of 42.4 Ų, Methyl isobutanethioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl isobutanethioate has 0 hydrogen bond donor(s) and 2 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 isobutanethioate?
The CAS number of Methyl isobutanethioate is 42479-88-9.
What is the molecular formula of Methyl isobutanethioate?
The molecular formula of Methyl isobutanethioate is C5H10OS.
What is the molecular weight of Methyl isobutanethioate?
The molecular weight of Methyl isobutanethioate is 118.05 g/mol.
Where can I buy Methyl isobutanethioate?
You can request a quote for Methyl isobutanethioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl isobutanethioate?
Yes, KEHONG BIO provides custom synthesis services for Methyl isobutanethioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.