Ethyl 2-isothiocyanato-4-(methylthio)butanoate
TL;DR: Ethyl 2-isothiocyanato-4-(methylthio)butanoate (CAS 58511-07-2) is a chemical compound with molecular formula C8H13NO2S2 and molecular weight 219.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-isothiocyanato-4-methylsulfanylbutanoate
Also Known As: Ethyl 2-isothiocyanato-4-(methylthio)butanoate, ethyl 2-isothiocyanato-4-methylsulfanylbutanoate, 6074AE, ethyl 2-isothiocyanato-4-(methylsulfanyl)butanoate, Ethyl N-(sulfanylidenemethylidene)methioninate
| Molecular Formula | C8H13NO2S2 |
|---|---|
| Molecular Weight | 219.04 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 96.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 219.03877 |
| Heavy Atoms | 13 |
| Complexity | 202.0 |
Chemical Identifiers
| CAS Number | 58511-07-2 |
|---|---|
| SMILES | CCOC(=O)C(CCSC)N=C=S |
| InChIKey | PZIMADCJEIBHGU-UHFFFAOYSA-N |
Product Overview
Ethyl 2-isothiocyanato-4-(methylthio)butanoate (CAS 58511-07-2), with molecular formula C8H13NO2S2 and molecular weight 219.04 g/mol. IUPAC: ethyl 2-isothiocyanato-4-methylsulfanylbutanoate.
Chemical Property Profile of Ethyl 2-isothiocyanato-4-(methylthio)butanoate
Property Insights of Ethyl 2-isothiocyanato-4-(methylthio)butanoate
The XLogP value of 3.1 indicates that Ethyl 2-isothiocyanato-4-(methylthio)butanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 96.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-isothiocyanato-4-(methylthio)butanoate. Following Lipinski's Rule of Five, Ethyl 2-isothiocyanato-4-(methylthio)butanoate 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 Ethyl 2-isothiocyanato-4-(methylthio)butanoate?
The CAS number of Ethyl 2-isothiocyanato-4-(methylthio)butanoate is 58511-07-2.
What is the molecular formula of Ethyl 2-isothiocyanato-4-(methylthio)butanoate?
The molecular formula of Ethyl 2-isothiocyanato-4-(methylthio)butanoate is C8H13NO2S2.
What is the molecular weight of Ethyl 2-isothiocyanato-4-(methylthio)butanoate?
The molecular weight of Ethyl 2-isothiocyanato-4-(methylthio)butanoate is 219.04 g/mol.
Where can I buy Ethyl 2-isothiocyanato-4-(methylthio)butanoate?
You can request a quote for Ethyl 2-isothiocyanato-4-(methylthio)butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-isothiocyanato-4-(methylthio)butanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-isothiocyanato-4-(methylthio)butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.