trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate
TL;DR: trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate (CAS 311341-95-4) is a chemical compound with molecular formula C9H13NO2S and molecular weight 199.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate
Also Known As: J1.373.712F, ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate, 2alpha-Isothiocyanatocyclopentane-1beta-carboxylic acid ethyl ester, Cyclopentanecarboxylic acid, 2-isothiocyanato-, ethyl ester, (1R,2R)-rel- (9CI)
| Molecular Formula | C9H13NO2S |
|---|---|
| Molecular Weight | 199.07 g/mol |
| LogP | 1.821 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 199.0667 |
| Heavy Atoms | 13 |
| Complexity | 235.7692 |
Chemical Identifiers
| CAS Number | 311341-95-4 |
|---|---|
| SMILES | CCOC(=O)[C@@H]1CCC[C@H]1N=C=S |
Product Overview
trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate (CAS 311341-95-4), with molecular formula C9H13NO2S and molecular weight 199.07 g/mol. IUPAC: trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate.
Chemical Property Profile of trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate
Property Insights of trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate
The XLogP value of 1.821 suggests moderate lipophilicity, balancing water solubility and membrane permeability for trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate. With a topological polar surface area (TPSA) of 38.66 Ų, trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate 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 trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate?
The CAS number of trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate is 311341-95-4.
What is the molecular formula of trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate?
The molecular formula of trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate is C9H13NO2S.
What is the molecular weight of trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate?
The molecular weight of trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate is 199.07 g/mol.
Where can I buy trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate?
You can request a quote for trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for trans-ethyl (1R,2R)-2-isothiocyanatocyclopentane-1-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.