3-(Octylthio)propanenitrile
TL;DR: 3-(Octylthio)propanenitrile (CAS 4042-53-9) is a chemical compound with molecular formula C11H21NS and molecular weight 199.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-octylsulfanylpropanenitrile
Also Known As: 3-(Octylthio)propanenitrile, 3-(Octylthio)propionitrile, 3-octylsulfanylpropanenitrile, 1-(2-Cyanoethylthio)octane, 3-(octylsulfanyl)propanenitrile
| Molecular Formula | C11H21NS |
|---|---|
| Molecular Weight | 199.14 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 199.13947 |
| Heavy Atoms | 13 |
| Complexity | 136.0 |
Chemical Identifiers
| CAS Number | 4042-53-9 |
|---|---|
| SMILES | CCCCCCCCSCCC#N |
| InChIKey | JBJSMCQYMGAWDZ-UHFFFAOYSA-N |
Product Overview
3-(Octylthio)propanenitrile (CAS 4042-53-9), with molecular formula C11H21NS and molecular weight 199.14 g/mol. IUPAC: 3-octylsulfanylpropanenitrile.
Chemical Property Profile of 3-(Octylthio)propanenitrile
Property Insights of 3-(Octylthio)propanenitrile
The XLogP value of 4.0 indicates that 3-(Octylthio)propanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.1 Ų, 3-(Octylthio)propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Octylthio)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-(Octylthio)propanenitrile?
The CAS number of 3-(Octylthio)propanenitrile is 4042-53-9.
What is the molecular formula of 3-(Octylthio)propanenitrile?
The molecular formula of 3-(Octylthio)propanenitrile is C11H21NS.
What is the molecular weight of 3-(Octylthio)propanenitrile?
The molecular weight of 3-(Octylthio)propanenitrile is 199.14 g/mol.
Where can I buy 3-(Octylthio)propanenitrile?
You can request a quote for 3-(Octylthio)propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Octylthio)propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Octylthio)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.