![Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate structure](/static/products/110/110113-20-7.webp)
Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate
TL;DR: Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate (CAS 110113-20-7) is a chemical compound with molecular formula C12H15NO4S and molecular weight 269.07217 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate
Also Known As: methyl {[p-methyl-alpha-(nitromethyl)benzyl]thio}acetate, Methyl 2-[1-(4-methylphenyl)-2-nitro-ethyl]sulfanylacetate
Technical Specifications
| Molecular Formula | C12H15NO4S |
| Molecular Weight | 269.07217 g/mol |
| XLogP | 2.5 |
| Topological Polar Surface Area (TPSA) | 97.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 269.07217 Da |
| Heavy Atoms | 18 |
| Complexity | 284.0 |
| SMILES | CC1=CC=C(C=C1)C(C[N+](=O)[O-])SCC(=O)OC |
| InChIKey | CCARQCAQLZIKPX-UHFFFAOYSA-N |
Chemical Property Profile of Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate
Property Insights of Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate. The TPSA of 97.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate. Following Lipinski's Rule of Five, Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate 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
What is the CAS number of Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate?
The CAS number of Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate is 110113-20-7.
What is the molecular formula of Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate?
The molecular formula of Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate is C12H15NO4S.
What is the molecular weight of Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate?
The molecular weight of Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate is 269.07217 g/mol.
Where can I buy Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate?
You can request a quote for Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate?
Yes, CoreyChem provides custom synthesis services for Methyl 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.