Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester
TL;DR: Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester (CAS 54266-64-7) is a chemical compound with molecular formula C9H17NO4S and molecular weight 235.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-[1-[(2S)-1-nitropropan-2-yl]oxybutyl] ethanethioate
Also Known As: Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester, O-{1-[(1-Nitropropan-2-yl)oxy]butyl} ethanethioate, O-[1-[(2S)-1-nitropropan-2-yl]oxybutyl] ethanethioate, O-(1-{[(2S)-1-Nitropropan-2-yl]oxy}butyl) ethanethioate
| Molecular Formula | C9H17NO4S |
|---|---|
| Molecular Weight | 235.09 g/mol |
| LogP | 2.1583 |
| Topological Polar Surface Area | 61.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 235.08783 |
| Heavy Atoms | 15 |
| Complexity | 222.15788 |
Chemical Identifiers
| CAS Number | 54266-64-7 |
|---|---|
| SMILES | CCCC(O[C@@H](C)C[N+](=O)[O-])OC(=S)C |
Product Overview
Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester (CAS 54266-64-7), with molecular formula C9H17NO4S and molecular weight 235.09 g/mol. IUPAC: O-[1-[(2S)-1-nitropropan-2-yl]oxybutyl] ethanethioate.
Chemical Property Profile of Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester
Property Insights of Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester
The XLogP value of 2.1583 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester. The TPSA of 61.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester. Following Lipinski's Rule of Five, Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester 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 Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester?
The CAS number of Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester is 54266-64-7.
What is the molecular formula of Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester?
The molecular formula of Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester is C9H17NO4S.
What is the molecular weight of Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester?
The molecular weight of Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester is 235.09 g/mol.
Where can I buy Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester?
You can request a quote for Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Ethanethioic acid, S-(1-(1-methyl-2-nitroethoxy)butyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.