3-(Dodecylthio)butyronitrile
TL;DR: 3-(Dodecylthio)butyronitrile (CAS 93918-85-5) is a chemical compound with molecular formula C16H31NS and molecular weight 269.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-dodecylsulfanylbutanenitrile
Also Known As: 3-(Dodecylthio)butyronitrile, 3- butyronitrile, EINECS 299-966-6, 3-dodecylsulfanylbutanenitrile, 3-(DODECYLTHIO)BUTANENITRILE
| Molecular Formula | C16H31NS |
|---|---|
| Molecular Weight | 269.22 g/mol |
| LogP | 5.94268 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 13 |
| Exact Mass | 269.2177 |
| Heavy Atoms | 18 |
| Complexity | 197.76387 |
Chemical Identifiers
| CAS Number | 93918-85-5 |
|---|---|
| SMILES | CCCCCCCCCCCCSC(C)CC#N |
Product Overview
3-(Dodecylthio)butyronitrile (CAS 93918-85-5), with molecular formula C16H31NS and molecular weight 269.22 g/mol. IUPAC: 3-dodecylsulfanylbutanenitrile.
Chemical Property Profile of 3-(Dodecylthio)butyronitrile
Property Insights of 3-(Dodecylthio)butyronitrile
The XLogP value of 5.94268 indicates that 3-(Dodecylthio)butyronitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.79 Ų, 3-(Dodecylthio)butyronitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Dodecylthio)butyronitrile has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(Dodecylthio)butyronitrile?
The CAS number of 3-(Dodecylthio)butyronitrile is 93918-85-5.
What is the molecular formula of 3-(Dodecylthio)butyronitrile?
The molecular formula of 3-(Dodecylthio)butyronitrile is C16H31NS.
What is the molecular weight of 3-(Dodecylthio)butyronitrile?
The molecular weight of 3-(Dodecylthio)butyronitrile is 269.22 g/mol.
Where can I buy 3-(Dodecylthio)butyronitrile?
You can request a quote for 3-(Dodecylthio)butyronitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Dodecylthio)butyronitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Dodecylthio)butyronitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.