ethyl (2S)-2-isothiocyanatopropanoate
TL;DR: ethyl (2S)-2-isothiocyanatopropanoate (CAS 39574-16-8) is a chemical compound with molecular formula C6H9NO2S and molecular weight 159.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (2S)-2-isothiocyanatopropanoate
Also Known As: ethyl (2S)-2-isothiocyanatopropanoate, Ethyl L-2-isothiocyanatopropionate, Ethyl 2-isothiocyanatopropionate, Propanoic acid, 2-isothiocyanato-, ethyl ester, (S)-, (+)-cis-(1R,2S)-1,2-Dihydroxy-1,2-dihydrobenz[a]anthracene
| Molecular Formula | C6H9NO2S |
|---|---|
| Molecular Weight | 159.04 g/mol |
| LogP | 1.0408 |
| Topological Polar Surface Area | 38.66 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 159.0354 |
| Heavy Atoms | 10 |
| Complexity | 163.13075 |
Chemical Identifiers
| CAS Number | 39574-16-8 |
|---|---|
| SMILES | CCOC(=O)[C@H](C)N=C=S |
Product Overview
ethyl (2S)-2-isothiocyanatopropanoate (CAS 39574-16-8), with molecular formula C6H9NO2S and molecular weight 159.04 g/mol. IUPAC: ethyl (2S)-2-isothiocyanatopropanoate.
Chemical Property Profile of ethyl (2S)-2-isothiocyanatopropanoate
Property Insights of ethyl (2S)-2-isothiocyanatopropanoate
The XLogP value of 1.0408 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl (2S)-2-isothiocyanatopropanoate. With a topological polar surface area (TPSA) of 38.66 Ų, ethyl (2S)-2-isothiocyanatopropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ethyl (2S)-2-isothiocyanatopropanoate 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)-2-isothiocyanatopropanoate?
The CAS number of ethyl (2S)-2-isothiocyanatopropanoate is 39574-16-8.
What is the molecular formula of ethyl (2S)-2-isothiocyanatopropanoate?
The molecular formula of ethyl (2S)-2-isothiocyanatopropanoate is C6H9NO2S.
What is the molecular weight of ethyl (2S)-2-isothiocyanatopropanoate?
The molecular weight of ethyl (2S)-2-isothiocyanatopropanoate is 159.04 g/mol.
Where can I buy ethyl (2S)-2-isothiocyanatopropanoate?
You can request a quote for ethyl (2S)-2-isothiocyanatopropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl (2S)-2-isothiocyanatopropanoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl (2S)-2-isothiocyanatopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.