1-(Methylthio)-3-octanone
TL;DR: 1-(Methylthio)-3-octanone (CAS 61837-77-2) is a chemical compound with molecular formula C9H18OS and molecular weight 174.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methylsulfanyloctan-3-one
Also Known As: 1-(Methylthio)-3-octanone, 3-Octanone, 1-methylthio, 3-Octanone, 1-(methylthio)-, 1-methylsulfanyloctan-3-one, 1-(Methylthio)octan-3-one
| Molecular Formula | C9H18OS |
|---|---|
| Molecular Weight | 174.11 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 174.10783 |
| Heavy Atoms | 11 |
| Complexity | 102.0 |
Chemical Identifiers
| CAS Number | 61837-77-2 |
|---|---|
| SMILES | CCCCCC(=O)CCSC |
| InChIKey | VBKCFHVICLIRLW-UHFFFAOYSA-N |
Product Overview
1-(Methylthio)-3-octanone (CAS 61837-77-2), with molecular formula C9H18OS and molecular weight 174.11 g/mol. IUPAC: 1-methylsulfanyloctan-3-one.
Chemical Property Profile of 1-(Methylthio)-3-octanone
Property Insights of 1-(Methylthio)-3-octanone
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(Methylthio)-3-octanone. With a topological polar surface area (TPSA) of 42.4 Ų, 1-(Methylthio)-3-octanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Methylthio)-3-octanone 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 1-(Methylthio)-3-octanone?
The CAS number of 1-(Methylthio)-3-octanone is 61837-77-2.
What is the molecular formula of 1-(Methylthio)-3-octanone?
The molecular formula of 1-(Methylthio)-3-octanone is C9H18OS.
What is the molecular weight of 1-(Methylthio)-3-octanone?
The molecular weight of 1-(Methylthio)-3-octanone is 174.11 g/mol.
Where can I buy 1-(Methylthio)-3-octanone?
You can request a quote for 1-(Methylthio)-3-octanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Methylthio)-3-octanone?
Yes, KEHONG BIO provides custom synthesis services for 1-(Methylthio)-3-octanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.