6-Isothiocyanato-hexanoic acid ethyl ester
TL;DR: 6-Isothiocyanato-hexanoic acid ethyl ester (CAS 16424-03-6) is a chemical compound with molecular formula C9H15NO2S and molecular weight 201.08235 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 6-isothiocyanatohexanoate
Also Known As: ethyl 6-isothiocyanatocaproate, ethyl 6-isothiocyanatohexanoate, 6-Isothiocyanato-hexanoic acid ethyl ester, 6-Isothiocyanatohexanoic acid ethyl ester, J1.986.757I
Technical Specifications
| Molecular Formula | C9H15NO2S |
| Molecular Weight | 201.08235 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 201.08235 Da |
| Heavy Atoms | 13 |
| Complexity | 188.0 |
| SMILES | CCOC(=O)CCCCCN=C=S |
| InChIKey | KYKPHLIHLIZMOO-UHFFFAOYSA-N |
Chemical Property Profile of 6-Isothiocyanato-hexanoic acid ethyl ester
Property Insights of 6-Isothiocyanato-hexanoic acid ethyl ester
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-Isothiocyanato-hexanoic acid ethyl ester. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-Isothiocyanato-hexanoic acid ethyl ester. Following Lipinski's Rule of Five, 6-Isothiocyanato-hexanoic 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
What is the CAS number of 6-Isothiocyanato-hexanoic acid ethyl ester?
The CAS number of 6-Isothiocyanato-hexanoic acid ethyl ester is 16424-03-6.
What is the molecular formula of 6-Isothiocyanato-hexanoic acid ethyl ester?
The molecular formula of 6-Isothiocyanato-hexanoic acid ethyl ester is C9H15NO2S.
What is the molecular weight of 6-Isothiocyanato-hexanoic acid ethyl ester?
The molecular weight of 6-Isothiocyanato-hexanoic acid ethyl ester is 201.08235 g/mol.
Where can I buy 6-Isothiocyanato-hexanoic acid ethyl ester?
You can request a quote for 6-Isothiocyanato-hexanoic acid ethyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 6-Isothiocyanato-hexanoic acid ethyl ester?
Yes, CoreyChem provides custom synthesis services for 6-Isothiocyanato-hexanoic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.