2-Isothiocyanato-4-methylpentanoic acid ethyl ester
TL;DR: 2-Isothiocyanato-4-methylpentanoic acid ethyl ester (CAS 62246-49-5) is a chemical compound with molecular formula C9H15NO2S and molecular weight 201.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-isothiocyanato-4-methylpentanoate
Also Known As: ethyl 2-isothiocyanato-4-methylpentanoate, N-thiocarbonyl-leucine ethyl ester, 2-Isothiocyanato-4-methylpentanoic acid ethyl ester, Ethyl N-(sulfanylidenemethylidene)leucinate, Pentanoic acid, 2-isothiocyanato-4-methyl-, ethyl ester
| Molecular Formula | C9H15NO2S |
|---|---|
| Molecular Weight | 201.08 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 201.08235 |
| Heavy Atoms | 13 |
| Complexity | 210.0 |
Chemical Identifiers
| CAS Number | 62246-49-5 |
|---|---|
| SMILES | CCOC(=O)C(CC(C)C)N=C=S |
| InChIKey | VHNAJHMXSVGFSZ-UHFFFAOYSA-N |
Product Overview
2-Isothiocyanato-4-methylpentanoic acid ethyl ester (CAS 62246-49-5), with molecular formula C9H15NO2S and molecular weight 201.08 g/mol. IUPAC: ethyl 2-isothiocyanato-4-methylpentanoate.
Chemical Property Profile of 2-Isothiocyanato-4-methylpentanoic acid ethyl ester
Property Insights of 2-Isothiocyanato-4-methylpentanoic acid ethyl ester
The XLogP value of 3.8 indicates that 2-Isothiocyanato-4-methylpentanoic acid ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Isothiocyanato-4-methylpentanoic acid ethyl ester. Following Lipinski's Rule of Five, 2-Isothiocyanato-4-methylpentanoic acid ethyl ester 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 2-Isothiocyanato-4-methylpentanoic acid ethyl ester?
The CAS number of 2-Isothiocyanato-4-methylpentanoic acid ethyl ester is 62246-49-5.
What is the molecular formula of 2-Isothiocyanato-4-methylpentanoic acid ethyl ester?
The molecular formula of 2-Isothiocyanato-4-methylpentanoic acid ethyl ester is C9H15NO2S.
What is the molecular weight of 2-Isothiocyanato-4-methylpentanoic acid ethyl ester?
The molecular weight of 2-Isothiocyanato-4-methylpentanoic acid ethyl ester is 201.08 g/mol.
Where can I buy 2-Isothiocyanato-4-methylpentanoic acid ethyl ester?
You can request a quote for 2-Isothiocyanato-4-methylpentanoic 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-4-methylpentanoic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Isothiocyanato-4-methylpentanoic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.