硫氰基乙酸丁酯
TL;DR: 硫氰基乙酸丁酯 (CAS 5345-64-2) is a chemical compound with molecular formula C7H11NO2S and molecular weight 173.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
硫氰基乙酸丁酯
butyl 2-thiocyanatoacetate
Also Known As: butyl 2-thiocyanatoacetate, Thiocyanatoacetic acid butyl ester, Acetic acid, butyl ester, Butyl (thiocyanato)acetate, Thiocyano-essigsaeure-N-butyl-ester
| Molecular Formula | C7H11NO2S |
|---|---|
| Molecular Weight | 173.05 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 75.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 173.05106 |
| Heavy Atoms | 11 |
| Complexity | 161.0 |
Chemical Identifiers
| CAS Number | 5345-64-2 |
|---|---|
| SMILES | CCCCOC(=O)CSC#N |
| InChIKey | XZTITLBRCIKBCW-UHFFFAOYSA-N |
Product Overview
硫氰基乙酸丁酯 (CAS 5345-64-2), with molecular formula C7H11NO2S and molecular weight 173.05 g/mol. IUPAC: butyl 2-thiocyanatoacetate.
Chemical Property Profile of 硫氰基乙酸丁酯
Property Insights of 硫氰基乙酸丁酯
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 硫氰基乙酸丁酯. The TPSA of 75.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 硫氰基乙酸丁酯. Following Lipinski's Rule of Five, 硫氰基乙酸丁酯 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 硫氰基乙酸丁酯?
The CAS number of 硫氰基乙酸丁酯 is 5345-64-2.
What is the molecular formula of 硫氰基乙酸丁酯?
The molecular formula of 硫氰基乙酸丁酯 is C7H11NO2S.
What is the molecular weight of 硫氰基乙酸丁酯?
The molecular weight of 硫氰基乙酸丁酯 is 173.05 g/mol.
Where can I buy 硫氰基乙酸丁酯?
You can request a quote for 硫氰基乙酸丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 硫氰基乙酸丁酯?
Yes, KEHONG BIO provides custom synthesis services for 硫氰基乙酸丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.