Methyl 2-thiocyanatoacetate
TL;DR: Methyl 2-thiocyanatoacetate (CAS 689-77-0) is a chemical compound with molecular formula C4H5NO2S and molecular weight 131.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-thiocyanatoacetate
Also Known As: methyl 2-thiocyanatoacetate, methyl thiocyanatoacetate, methyl thiocyanoacetate, Methyl=thiocyanoacetate, Thiocyanatoacetic acid methyl ester
| Molecular Formula | C4H5NO2S |
|---|---|
| Molecular Weight | 131.00 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 131.0041 |
| Heavy Atoms | 8 |
| Complexity | 125.0 |
Chemical Identifiers
| CAS Number | 689-77-0 |
|---|---|
| SMILES | COC(=O)CSC#N |
| InChIKey | WZVLGZCYSGZXPQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Methyl 2-thiocyanatoacetate (CAS 689-77-0), with molecular formula C4H5NO2S and molecular weight 131.00 g/mol. IUPAC: methyl 2-thiocyanatoacetate.
Chemical Property Profile of Methyl 2-thiocyanatoacetate
Property Insights of Methyl 2-thiocyanatoacetate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-thiocyanatoacetate. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-thiocyanatoacetate. Following Lipinski's Rule of Five, Methyl 2-thiocyanatoacetate 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 2-thiocyanatoacetate?
The CAS number of Methyl 2-thiocyanatoacetate is 689-77-0.
What is the molecular formula of Methyl 2-thiocyanatoacetate?
The molecular formula of Methyl 2-thiocyanatoacetate is C4H5NO2S.
What is the molecular weight of Methyl 2-thiocyanatoacetate?
The molecular weight of Methyl 2-thiocyanatoacetate is 131.00 g/mol.
Where can I buy Methyl 2-thiocyanatoacetate?
You can request a quote for Methyl 2-thiocyanatoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-thiocyanatoacetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-thiocyanatoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.