3-Oxobutan-2-yl benzenecarbodithioate
TL;DR: 3-Oxobutan-2-yl benzenecarbodithioate (CAS 144863-97-8) is a chemical compound with molecular formula C11H12OS2 and molecular weight 224.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxobutan-2-yl benzenecarbodithioate
Also Known As: 3-oxobutan-2-yl benzodithioate, 3-(benzenecarbonothioylsulfanyl)butan-2-one
| Molecular Formula | C11H12OS2 |
|---|---|
| Molecular Weight | 224.03 g/mol |
| LogP | 3.0728 |
| Topological Polar Surface Area | 17.07 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 224.03296 |
| Heavy Atoms | 14 |
| Complexity | 332.40057 |
Chemical Identifiers
| CAS Number | 144863-97-8 |
|---|---|
| SMILES | CC(C(=O)C)SC(=S)C1=CC=CC=C1 |
Product Overview
3-Oxobutan-2-yl benzenecarbodithioate (CAS 144863-97-8), with molecular formula C11H12OS2 and molecular weight 224.03 g/mol. IUPAC: 3-oxobutan-2-yl benzenecarbodithioate.
Chemical Property Profile of 3-Oxobutan-2-yl benzenecarbodithioate
Property Insights of 3-Oxobutan-2-yl benzenecarbodithioate
The XLogP value of 3.0728 indicates that 3-Oxobutan-2-yl benzenecarbodithioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 17.07 Ų, 3-Oxobutan-2-yl benzenecarbodithioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Oxobutan-2-yl benzenecarbodithioate has 0 hydrogen bond donor(s) and 3 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-Oxobutan-2-yl benzenecarbodithioate?
The CAS number of 3-Oxobutan-2-yl benzenecarbodithioate is 144863-97-8.
What is the molecular formula of 3-Oxobutan-2-yl benzenecarbodithioate?
The molecular formula of 3-Oxobutan-2-yl benzenecarbodithioate is C11H12OS2.
What is the molecular weight of 3-Oxobutan-2-yl benzenecarbodithioate?
The molecular weight of 3-Oxobutan-2-yl benzenecarbodithioate is 224.03 g/mol.
Where can I buy 3-Oxobutan-2-yl benzenecarbodithioate?
You can request a quote for 3-Oxobutan-2-yl benzenecarbodithioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Oxobutan-2-yl benzenecarbodithioate?
Yes, KEHONG BIO provides custom synthesis services for 3-Oxobutan-2-yl benzenecarbodithioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.