2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester
TL;DR: 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester (CAS 152152-56-2) is a chemical compound with molecular formula C7H11NO2S2 and molecular weight 205.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-isothiocyanato-3-methylsulfanylpropanoate
Also Known As: ethyl 2-isothiocyanato-3-(methylsulfanyl)propanoate, 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester, ethyl 2-isothiocyanato-3-methylsulfanylpropanoate
| Molecular Formula | C7H11NO2S2 |
|---|---|
| Molecular Weight | 205.02 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 96.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 205.02312 |
| Heavy Atoms | 12 |
| Complexity | 190.0 |
Chemical Identifiers
| CAS Number | 152152-56-2 |
|---|---|
| SMILES | CCOC(=O)C(CSC)N=C=S |
| InChIKey | LNIKMLXQQRUFGX-UHFFFAOYSA-N |
Product Overview
2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester (CAS 152152-56-2), with molecular formula C7H11NO2S2 and molecular weight 205.02 g/mol. IUPAC: ethyl 2-isothiocyanato-3-methylsulfanylpropanoate.
Chemical Property Profile of 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester
Property Insights of 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester. The TPSA of 96.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester. Following Lipinski's Rule of Five, 2-Isothiocyanato-3-(methylthio)propionic acid ethyl 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 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester?
The CAS number of 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester is 152152-56-2.
What is the molecular formula of 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester?
The molecular formula of 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester is C7H11NO2S2.
What is the molecular weight of 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester?
The molecular weight of 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester is 205.02 g/mol.
Where can I buy 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester?
You can request a quote for 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Isothiocyanato-3-(methylthio)propionic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.