ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate
TL;DR: ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate (CAS 336185-30-9) is a chemical compound with molecular formula C10H15NO2S and molecular weight 213.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
cis-ethyl (1R,2S)-2-isothiocyanatocyclohexane-1-carboxylate
Also Known As: ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate, ethyl (1R,2S)-2-isothiocyanatocyclohexane-1-carboxylate, Ethyl cis-2-isothiocyanato-1-cyclohexanecarboxylate, ETHYL CIS-2-ISOTHIOCYANATO-1-CYCLOHEXANECARBOXYLATE, 97, Cyclohexanecarboxylic acid, 2-isothiocyanato-, ethyl ester, (1R,2S)-rel- (9CI)
| Molecular Formula | C10H15NO2S |
|---|---|
| Molecular Weight | 213.08 g/mol |
| LogP | 2.2111 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 213.08235 |
| Heavy Atoms | 14 |
| Complexity | 248.50655 |
Chemical Identifiers
| CAS Number | 336185-30-9 |
|---|---|
| SMILES | CCOC(=O)[C@@H]1CCCC[C@@H]1N=C=S |
Product Overview
ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate (CAS 336185-30-9), with molecular formula C10H15NO2S and molecular weight 213.08 g/mol. IUPAC: cis-ethyl (1R,2S)-2-isothiocyanatocyclohexane-1-carboxylate.
Chemical Property Profile of ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate
Property Insights of ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate
The XLogP value of 2.2111 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate. With a topological polar surface area (TPSA) of 38.66 Ų, ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate 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 (2S,1R)-2-isothiocyanatocyclohexanecarboxylate?
The CAS number of ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate is 336185-30-9.
What is the molecular formula of ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate?
The molecular formula of ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate is C10H15NO2S.
What is the molecular weight of ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate?
The molecular weight of ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate is 213.08 g/mol.
Where can I buy ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate?
You can request a quote for ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate?
Yes, KEHONG BIO provides custom synthesis services for ethyl (2S,1R)-2-isothiocyanatocyclohexanecarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.