3-(2-Phenylethylsulfanyl)propanenitrile
TL;DR: 3-(2-Phenylethylsulfanyl)propanenitrile (CAS 501075-33-8) is a chemical compound with molecular formula C11H13NS and molecular weight 191.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-phenylethylsulfanyl)propanenitrile
Also Known As: 3-phenethylsulfanylpropionitrile, 3-phenethylsulfanylpropanenitrile
| Molecular Formula | C11H13NS |
|---|---|
| Molecular Weight | 191.08 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 191.07687 |
| Heavy Atoms | 13 |
| Complexity | 164.0 |
Chemical Identifiers
| CAS Number | 501075-33-8 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCSCCC#N |
| InChIKey | XMNGUOPGJROHOI-UHFFFAOYSA-N |
Product Overview
3-(2-Phenylethylsulfanyl)propanenitrile (CAS 501075-33-8), with molecular formula C11H13NS and molecular weight 191.08 g/mol. IUPAC: 3-(2-phenylethylsulfanyl)propanenitrile.
Chemical Property Profile of 3-(2-Phenylethylsulfanyl)propanenitrile
Property Insights of 3-(2-Phenylethylsulfanyl)propanenitrile
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2-Phenylethylsulfanyl)propanenitrile. With a topological polar surface area (TPSA) of 49.1 Ų, 3-(2-Phenylethylsulfanyl)propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2-Phenylethylsulfanyl)propanenitrile has 0 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-(2-Phenylethylsulfanyl)propanenitrile?
The CAS number of 3-(2-Phenylethylsulfanyl)propanenitrile is 501075-33-8.
What is the molecular formula of 3-(2-Phenylethylsulfanyl)propanenitrile?
The molecular formula of 3-(2-Phenylethylsulfanyl)propanenitrile is C11H13NS.
What is the molecular weight of 3-(2-Phenylethylsulfanyl)propanenitrile?
The molecular weight of 3-(2-Phenylethylsulfanyl)propanenitrile is 191.08 g/mol.
Where can I buy 3-(2-Phenylethylsulfanyl)propanenitrile?
You can request a quote for 3-(2-Phenylethylsulfanyl)propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-Phenylethylsulfanyl)propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-Phenylethylsulfanyl)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.