1-Acetylthio-1-phenyl-2-nitroethane
TL;DR: 1-Acetylthio-1-phenyl-2-nitroethane (CAS 29651-81-8) is a chemical compound with molecular formula C10H11NO3S and molecular weight 225.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(2-nitro-1-phenylethyl) ethanethioate
Also Known As: 1-Acetylthio-1-phenyl-2-nitroethane, S-(2-nitro-1-phenylethyl) ethanethioate, .alpha.-Toluenethiol,acetate (ester), NCI60_000763, Acetic acid,S-[.alpha.-(nitromethyl)benzyl] ester
| Molecular Formula | C10H11NO3S |
|---|---|
| Molecular Weight | 225.05 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 88.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 225.04596 |
| Heavy Atoms | 15 |
| Complexity | 233.0 |
Chemical Identifiers
| CAS Number | 29651-81-8 |
|---|---|
| SMILES | CC(=O)SC(C[N+](=O)[O-])C1=CC=CC=C1 |
| InChIKey | YPTUXBSIFZOUKX-UHFFFAOYSA-N |
Product Overview
1-Acetylthio-1-phenyl-2-nitroethane (CAS 29651-81-8), with molecular formula C10H11NO3S and molecular weight 225.05 g/mol. IUPAC: S-(2-nitro-1-phenylethyl) ethanethioate.
Chemical Property Profile of 1-Acetylthio-1-phenyl-2-nitroethane
Property Insights of 1-Acetylthio-1-phenyl-2-nitroethane
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Acetylthio-1-phenyl-2-nitroethane. The TPSA of 88.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Acetylthio-1-phenyl-2-nitroethane. Following Lipinski's Rule of Five, 1-Acetylthio-1-phenyl-2-nitroethane 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 1-Acetylthio-1-phenyl-2-nitroethane?
The CAS number of 1-Acetylthio-1-phenyl-2-nitroethane is 29651-81-8.
What is the molecular formula of 1-Acetylthio-1-phenyl-2-nitroethane?
The molecular formula of 1-Acetylthio-1-phenyl-2-nitroethane is C10H11NO3S.
What is the molecular weight of 1-Acetylthio-1-phenyl-2-nitroethane?
The molecular weight of 1-Acetylthio-1-phenyl-2-nitroethane is 225.05 g/mol.
Where can I buy 1-Acetylthio-1-phenyl-2-nitroethane?
You can request a quote for 1-Acetylthio-1-phenyl-2-nitroethane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Acetylthio-1-phenyl-2-nitroethane?
Yes, KEHONG BIO provides custom synthesis services for 1-Acetylthio-1-phenyl-2-nitroethane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.