2,6-二异硫氰酸基己酸乙酯
TL;DR: 2,6-二异硫氰酸基己酸乙酯 (CAS 92843-53-3) is a chemical compound with molecular formula C10H14N2O2S2 and molecular weight 258.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,6-二异硫氰酸基己酸乙酯
ethyl 2,6-diisothiocyanatohexanoate
Also Known As: ethyl 2,6-diisothiocyanatohexanoate, 2,6-diisothiocyanato-hexanoic acid ethyl ester, Hexanoic acid,2-isothiocyanato-,ethyl ester, 2,6-Bis(isothiocyanato)hexanoic acid ethyl ester, Hexanoic acid, 2,6-diisothiocyanato-, ethyl ester, (S)-
| Molecular Formula | C10H14N2O2S2 |
|---|---|
| Molecular Weight | 258.05 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 115.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 258.04968 |
| Heavy Atoms | 16 |
| Complexity | 308.0 |
Chemical Identifiers
| CAS Number | 92843-53-3 |
|---|---|
| SMILES | CCOC(=O)C(CCCCN=C=S)N=C=S |
| InChIKey | QJXQTXCTKSKWGP-UHFFFAOYSA-N |
Product Overview
2,6-二异硫氰酸基己酸乙酯 (CAS 92843-53-3), with molecular formula C10H14N2O2S2 and molecular weight 258.05 g/mol. IUPAC: ethyl 2,6-diisothiocyanatohexanoate.
Chemical Property Profile of 2,6-二异硫氰酸基己酸乙酯
Property Insights of 2,6-二异硫氰酸基己酸乙酯
The XLogP value of 4.5 indicates that 2,6-二异硫氰酸基己酸乙酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,6-二异硫氰酸基己酸乙酯. Following Lipinski's Rule of Five, 2,6-二异硫氰酸基己酸乙酯 has 0 hydrogen bond donor(s) and 6 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 2,6-二异硫氰酸基己酸乙酯?
The CAS number of 2,6-二异硫氰酸基己酸乙酯 is 92843-53-3.
What is the molecular formula of 2,6-二异硫氰酸基己酸乙酯?
The molecular formula of 2,6-二异硫氰酸基己酸乙酯 is C10H14N2O2S2.
What is the molecular weight of 2,6-二异硫氰酸基己酸乙酯?
The molecular weight of 2,6-二异硫氰酸基己酸乙酯 is 258.05 g/mol.
Where can I buy 2,6-二异硫氰酸基己酸乙酯?
You can request a quote for 2,6-二异硫氰酸基己酸乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6-二异硫氰酸基己酸乙酯?
Yes, KEHONG BIO provides custom synthesis services for 2,6-二异硫氰酸基己酸乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.