1-Mercapto-2-butanone
TL;DR: 1-Mercapto-2-butanone (CAS 39861-37-5) is a chemical compound with molecular formula C4H8OS and molecular weight 104.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-sulfanylbutan-2-one
Also Known As: mercaptobutanone, 1-Mercapto-2-butanone, 1-sulfanylbutan-2-one, 2-Butanone, 1-mercapto, J2.993.114C
| Molecular Formula | C4H8OS |
|---|---|
| Molecular Weight | 104.03 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 18.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 104.02959 |
| Heavy Atoms | 6 |
| Complexity | 51.0 |
Chemical Identifiers
| CAS Number | 39861-37-5 |
|---|---|
| SMILES | CCC(=O)CS |
| InChIKey | VINFWNLYQUNBOU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Mercapto-2-butanone (CAS 39861-37-5), with molecular formula C4H8OS and molecular weight 104.03 g/mol. IUPAC: 1-sulfanylbutan-2-one.
Chemical Property Profile of 1-Mercapto-2-butanone
Property Insights of 1-Mercapto-2-butanone
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Mercapto-2-butanone. With a topological polar surface area (TPSA) of 18.1 Ų, 1-Mercapto-2-butanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Mercapto-2-butanone has 1 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-Mercapto-2-butanone?
The CAS number of 1-Mercapto-2-butanone is 39861-37-5.
What is the molecular formula of 1-Mercapto-2-butanone?
The molecular formula of 1-Mercapto-2-butanone is C4H8OS.
What is the molecular weight of 1-Mercapto-2-butanone?
The molecular weight of 1-Mercapto-2-butanone is 104.03 g/mol.
Where can I buy 1-Mercapto-2-butanone?
You can request a quote for 1-Mercapto-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-Mercapto-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 1-Mercapto-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.