4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile
TL;DR: 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile (CAS 339106-42-2) is a chemical compound with molecular formula C13H13ClN2OS and molecular weight 280.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile
Also Known As: 2-{2-[(4-chlorophenyl)sulfanyl]acetyl}-3-(dimethylamino)acrylonitrile, 4-(4-chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxo-butanenitrile, 4-(4-chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile
| Molecular Formula | C13H13ClN2OS |
|---|---|
| Molecular Weight | 280.04 g/mol |
| LogP | 2.97028 |
| Topological Polar Surface Area | 44.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 280.0437 |
| Heavy Atoms | 18 |
| Complexity | 488.70786 |
Chemical Identifiers
| CAS Number | 339106-42-2 |
|---|---|
| SMILES | CN(C)C=C(C#N)C(=O)CSC1=CC=C(C=C1)Cl |
Product Overview
4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile (CAS 339106-42-2), with molecular formula C13H13ClN2OS and molecular weight 280.04 g/mol. IUPAC: 4-(4-chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile.
Chemical Property Profile of 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile
Property Insights of 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile
The XLogP value of 2.97028 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile. With a topological polar surface area (TPSA) of 44.1 Ų, 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile has 0 hydrogen bond donor(s) and 4 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 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile?
The CAS number of 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile is 339106-42-2.
What is the molecular formula of 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile?
The molecular formula of 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile is C13H13ClN2OS.
What is the molecular weight of 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile?
The molecular weight of 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile is 280.04 g/mol.
Where can I buy 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile?
You can request a quote for 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(4-Chlorophenyl)sulfanyl-2-(dimethylaminomethylidene)-3-oxobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.