![3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile structure](/static/products/1273/127389-25-7.webp)
3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile
TL;DR: 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile (CAS 127389-25-7) is a chemical compound with molecular formula C16H13NO2S and molecular weight 283.0667 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-[3-(4-methylsulfanylphenoxy)phenyl]-3-oxopropanenitrile
Also Known As: 3-{3-[4-(methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile, 3-[3-(4-methylsulfanylphenoxy)phenyl]-3-oxopropanenitrile, 3-[3-(4-methylsulfanylphenoxy)phenyl]-3-oxo-propanenitrile
Technical Specifications
| Molecular Formula | C16H13NO2S |
| Molecular Weight | 283.0667 g/mol |
| XLogP | 3.5 |
| Topological Polar Surface Area (TPSA) | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 283.0667 Da |
| Heavy Atoms | 20 |
| Complexity | 368.0 |
| SMILES | CSC1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)CC#N |
| InChIKey | HXANCUOVCCKHQA-UHFFFAOYSA-N |
Chemical Property Profile of 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile
Property Insights of 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile
The XLogP value of 3.5 indicates that 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile. Following Lipinski's Rule of Five, 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile 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
What is the CAS number of 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile?
The CAS number of 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile is 127389-25-7.
What is the molecular formula of 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile?
The molecular formula of 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile is C16H13NO2S.
What is the molecular weight of 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile?
The molecular weight of 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile is 283.0667 g/mol.
Where can I buy 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile?
You can request a quote for 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile?
Yes, CoreyChem provides custom synthesis services for 3-{3-[4-(Methylsulfanyl)phenoxy]phenyl}-3-oxopropanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.