Methyl 3-phenyl-2-thiocyanatopropanoate
TL;DR: Methyl 3-phenyl-2-thiocyanatopropanoate (CAS 68521-58-4) is a chemical compound with molecular formula C11H11NO2S and molecular weight 221.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-phenyl-2-thiocyanatopropanoate
Also Known As: methyl 3-phenyl-2-thiocyanatopropanoate, methyl 2-cyanothio-3-phenylpropanoate, 3-Phenyl-2-thiocyanato-propionic acid methyl ester
| Molecular Formula | C11H11NO2S |
|---|---|
| Molecular Weight | 221.05 g/mol |
| LogP | 1.98498 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 221.05106 |
| Heavy Atoms | 15 |
| Complexity | 358.6007 |
Chemical Identifiers
| CAS Number | 68521-58-4 |
|---|---|
| SMILES | COC(=O)C(CC1=CC=CC=C1)SC#N |
Product Overview
Methyl 3-phenyl-2-thiocyanatopropanoate (CAS 68521-58-4), with molecular formula C11H11NO2S and molecular weight 221.05 g/mol. IUPAC: methyl 3-phenyl-2-thiocyanatopropanoate.
Chemical Property Profile of Methyl 3-phenyl-2-thiocyanatopropanoate
Property Insights of Methyl 3-phenyl-2-thiocyanatopropanoate
The XLogP value of 1.98498 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3-phenyl-2-thiocyanatopropanoate. With a topological polar surface area (TPSA) of 50.09 Ų, Methyl 3-phenyl-2-thiocyanatopropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methyl 3-phenyl-2-thiocyanatopropanoate 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 Methyl 3-phenyl-2-thiocyanatopropanoate?
The CAS number of Methyl 3-phenyl-2-thiocyanatopropanoate is 68521-58-4.
What is the molecular formula of Methyl 3-phenyl-2-thiocyanatopropanoate?
The molecular formula of Methyl 3-phenyl-2-thiocyanatopropanoate is C11H11NO2S.
What is the molecular weight of Methyl 3-phenyl-2-thiocyanatopropanoate?
The molecular weight of Methyl 3-phenyl-2-thiocyanatopropanoate is 221.05 g/mol.
Where can I buy Methyl 3-phenyl-2-thiocyanatopropanoate?
You can request a quote for Methyl 3-phenyl-2-thiocyanatopropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3-phenyl-2-thiocyanatopropanoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3-phenyl-2-thiocyanatopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.