3-Mercapto-2-butanone
TL;DR: 3-Mercapto-2-butanone (CAS 40789-98-8) 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.
3-sulfanylbutan-2-one
Also Known As: 3-Mercapto-2-butanone, 2-Mercapto-3-butanone, 3-sulfanylbutan-2-one, null, 2-BUTANONE, 3-MERCAPTO-
| 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 | 1 |
| Exact Mass | 104.02959 |
| Heavy Atoms | 6 |
| Complexity | 60.0 |
| Density | 1.016 (20°) |
| Solubility | slightly soluble in water; soluble in alcohol, ether, pyridine and aqueous alkalis |
| Refractive Index | 1.469-1.479 |
Chemical Identifiers
| CAS Number | 40789-98-8 |
|---|---|
| SMILES | CC(C(=O)C)S |
| InChIKey | XLMPYCGSRHSSSX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Mercapto-2-butanone (CAS 40789-98-8), with molecular formula C4H8OS and molecular weight 104.03 g/mol. IUPAC: 3-sulfanylbutan-2-one.
Chemical Property Profile of 3-Mercapto-2-butanone
Property Insights of 3-Mercapto-2-butanone
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Mercapto-2-butanone. With a topological polar surface area (TPSA) of 18.1 Ų, 3-Mercapto-2-butanone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-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 3-Mercapto-2-butanone?
The CAS number of 3-Mercapto-2-butanone is 40789-98-8.
What is the molecular formula of 3-Mercapto-2-butanone?
The molecular formula of 3-Mercapto-2-butanone is C4H8OS.
What is the molecular weight of 3-Mercapto-2-butanone?
The molecular weight of 3-Mercapto-2-butanone is 104.03 g/mol.
Where can I buy 3-Mercapto-2-butanone?
You can request a quote for 3-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 3-Mercapto-2-butanone?
Yes, KEHONG BIO provides custom synthesis services for 3-Mercapto-2-butanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.