1-(Methylthio)-2-butanone
TL;DR: 1-(Methylthio)-2-butanone (CAS 13678-58-5) 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.
1-methylsulfanylbutan-2-one
Also Known As: 1-(Methylthio)-2-butanone, 1-(methylsulfanyl)butan-2-one, 1-Methylthio-2-butanone, 1-methylsulfanylbutan-2-one, 2-Butanone, 1-(methylthio)-
| Molecular Formula | C5H10OS |
|---|---|
| Molecular Weight | 118.05 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 118.045235 |
| Heavy Atoms | 7 |
| Complexity | 61.0 |
| Density | 0.997 (22°) |
| Refractive Index | 1.470-1.485 |
Chemical Identifiers
| CAS Number | 13678-58-5 |
|---|---|
| SMILES | CCC(=O)CSC |
| InChIKey | GOAGGJDTOMPTSA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(Methylthio)-2-butanone (CAS 13678-58-5), with molecular formula C5H10OS and molecular weight 118.05 g/mol. IUPAC: 1-methylsulfanylbutan-2-one.
Chemical Property Profile of 1-(Methylthio)-2-butanone
Property Insights of 1-(Methylthio)-2-butanone
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(Methylthio)-2-butanone. With a topological polar surface area (TPSA) of 42.4 Ų, 1-(Methylthio)-2-butanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Methylthio)-2-butanone 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)-2-butanone?
The CAS number of 1-(Methylthio)-2-butanone is 13678-58-5.
What is the molecular formula of 1-(Methylthio)-2-butanone?
The molecular formula of 1-(Methylthio)-2-butanone is C5H10OS.
What is the molecular weight of 1-(Methylthio)-2-butanone?
The molecular weight of 1-(Methylthio)-2-butanone is 118.05 g/mol.
Where can I buy 1-(Methylthio)-2-butanone?
You can request a quote for 1-(Methylthio)-2-butanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Methylthio)-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 1-(Methylthio)-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.