Ethyl 2-isothiocyanato-3-methylbutanoate
TL;DR: Ethyl 2-isothiocyanato-3-methylbutanoate (CAS 26349-76-8) is a chemical compound with molecular formula C8H13NO2S and molecular weight 187.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-isothiocyanato-3-methylbutanoate
Also Known As: ethyl 2-isothiocyanato-3-methylbutanoate, ethyl N-(thioxomethylene)valinate, ethyl 2-isothiocyanato-3-methyl-butanoate, 2-Isothiocyanato-3-methylbutyric acid ethyl ester, 3,5-dichloro-2-(trifluoromethyl)pyridine
| Molecular Formula | C8H13NO2S |
|---|---|
| Molecular Weight | 187.07 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 187.0667 |
| Heavy Atoms | 12 |
| Complexity | 197.0 |
Chemical Identifiers
| CAS Number | 26349-76-8 |
|---|---|
| SMILES | CCOC(=O)C(C(C)C)N=C=S |
| InChIKey | MWCPMVGNNCNZPM-UHFFFAOYSA-N |
Product Overview
Ethyl 2-isothiocyanato-3-methylbutanoate (CAS 26349-76-8), with molecular formula C8H13NO2S and molecular weight 187.07 g/mol. IUPAC: ethyl 2-isothiocyanato-3-methylbutanoate.
Chemical Property Profile of Ethyl 2-isothiocyanato-3-methylbutanoate
Property Insights of Ethyl 2-isothiocyanato-3-methylbutanoate
The XLogP value of 3.4 indicates that Ethyl 2-isothiocyanato-3-methylbutanoate 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 Ethyl 2-isothiocyanato-3-methylbutanoate. Following Lipinski's Rule of Five, Ethyl 2-isothiocyanato-3-methylbutanoate 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 Ethyl 2-isothiocyanato-3-methylbutanoate?
The CAS number of Ethyl 2-isothiocyanato-3-methylbutanoate is 26349-76-8.
What is the molecular formula of Ethyl 2-isothiocyanato-3-methylbutanoate?
The molecular formula of Ethyl 2-isothiocyanato-3-methylbutanoate is C8H13NO2S.
What is the molecular weight of Ethyl 2-isothiocyanato-3-methylbutanoate?
The molecular weight of Ethyl 2-isothiocyanato-3-methylbutanoate is 187.07 g/mol.
Where can I buy Ethyl 2-isothiocyanato-3-methylbutanoate?
You can request a quote for Ethyl 2-isothiocyanato-3-methylbutanoate 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-3-methylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-isothiocyanato-3-methylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.