2-Oxocyclohexyl 2-(methylthio)nicotinate
TL;DR: 2-Oxocyclohexyl 2-(methylthio)nicotinate (CAS 561012-17-7) is a chemical compound with molecular formula C13H15NO3S and molecular weight 265.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-oxocyclohexyl) 2-methylsulfanylpyridine-3-carboxylate
Also Known As: starbld0008636, 2-Oxocyclohexyl 2-(methylthio)nicotinate, (2-oxocyclohexyl) 2-methylsulfanylpyridine-3-carboxylate, 2-oxocyclohexyl 2-(methylsulfanyl)pyridine-3-carboxylate
| Molecular Formula | C13H15NO3S |
|---|---|
| Molecular Weight | 265.08 g/mol |
| LogP | 2.472 |
| Topological Polar Surface Area | 56.26 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 265.07727 |
| Heavy Atoms | 18 |
| Complexity | 461.3045 |
Chemical Identifiers
| CAS Number | 561012-17-7 |
|---|---|
| SMILES | CSC1=C(C=CC=N1)C(=O)OC2CCCCC2=O |
Product Overview
2-Oxocyclohexyl 2-(methylthio)nicotinate (CAS 561012-17-7), with molecular formula C13H15NO3S and molecular weight 265.08 g/mol. IUPAC: (2-oxocyclohexyl) 2-methylsulfanylpyridine-3-carboxylate.
Chemical Property Profile of 2-Oxocyclohexyl 2-(methylthio)nicotinate
Property Insights of 2-Oxocyclohexyl 2-(methylthio)nicotinate
The XLogP value of 2.472 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Oxocyclohexyl 2-(methylthio)nicotinate. With a topological polar surface area (TPSA) of 56.26 Ų, 2-Oxocyclohexyl 2-(methylthio)nicotinate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Oxocyclohexyl 2-(methylthio)nicotinate has 0 hydrogen bond donor(s) and 5 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-Oxocyclohexyl 2-(methylthio)nicotinate?
The CAS number of 2-Oxocyclohexyl 2-(methylthio)nicotinate is 561012-17-7.
What is the molecular formula of 2-Oxocyclohexyl 2-(methylthio)nicotinate?
The molecular formula of 2-Oxocyclohexyl 2-(methylthio)nicotinate is C13H15NO3S.
What is the molecular weight of 2-Oxocyclohexyl 2-(methylthio)nicotinate?
The molecular weight of 2-Oxocyclohexyl 2-(methylthio)nicotinate is 265.08 g/mol.
Where can I buy 2-Oxocyclohexyl 2-(methylthio)nicotinate?
You can request a quote for 2-Oxocyclohexyl 2-(methylthio)nicotinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Oxocyclohexyl 2-(methylthio)nicotinate?
Yes, KEHONG BIO provides custom synthesis services for 2-Oxocyclohexyl 2-(methylthio)nicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.