2-(Butylthio)ethyl nicotinate
TL;DR: 2-(Butylthio)ethyl nicotinate (CAS 101952-56-1) is a chemical compound with molecular formula C12H17NO2S and molecular weight 239.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-butylsulfanylethyl pyridine-3-carboxylate
Also Known As: 2-(Butylthio)ethyl nicotinate, 2-(Butylthio)ethyl=nicotinate, Nicotinic acid, 2-(butylthio)ethyl ester, 2-butylsulfanylethyl pyridine-3-carboxylate, 3-Pyridinecarboxylicacid, 2-(butylthio)ethyl ester
| Molecular Formula | C12H17NO2S |
|---|---|
| Molecular Weight | 239.10 g/mol |
| LogP | 2.7717 |
| Topological Polar Surface Area | 39.19 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 239.098 |
| Heavy Atoms | 16 |
| Complexity | 303.14688 |
Chemical Identifiers
| CAS Number | 101952-56-1 |
|---|---|
| SMILES | CCCCSCCOC(=O)C1=CN=CC=C1 |
Product Overview
2-(Butylthio)ethyl nicotinate (CAS 101952-56-1), with molecular formula C12H17NO2S and molecular weight 239.10 g/mol. IUPAC: 2-butylsulfanylethyl pyridine-3-carboxylate.
Chemical Property Profile of 2-(Butylthio)ethyl nicotinate
Property Insights of 2-(Butylthio)ethyl nicotinate
The XLogP value of 2.7717 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(Butylthio)ethyl nicotinate. With a topological polar surface area (TPSA) of 39.19 Ų, 2-(Butylthio)ethyl nicotinate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(Butylthio)ethyl nicotinate 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 2-(Butylthio)ethyl nicotinate?
The CAS number of 2-(Butylthio)ethyl nicotinate is 101952-56-1.
What is the molecular formula of 2-(Butylthio)ethyl nicotinate?
The molecular formula of 2-(Butylthio)ethyl nicotinate is C12H17NO2S.
What is the molecular weight of 2-(Butylthio)ethyl nicotinate?
The molecular weight of 2-(Butylthio)ethyl nicotinate is 239.10 g/mol.
Where can I buy 2-(Butylthio)ethyl nicotinate?
You can request a quote for 2-(Butylthio)ethyl nicotinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Butylthio)ethyl nicotinate?
Yes, KEHONG BIO provides custom synthesis services for 2-(Butylthio)ethyl nicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.