Ethyl 4-amino-3-thiocyanatobenzoate
TL;DR: Ethyl 4-amino-3-thiocyanatobenzoate (CAS 114224-05-4) is a chemical compound with molecular formula C10H10N2O2S and molecular weight 222.0463 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 4-amino-3-thiocyanatobenzoate
Also Known As: ethyl 4-amino-3-thiocyanatobenzoate, ethyl 4-amino-3-(cyanosulfanyl)benzoate
Technical Specifications
| Molecular Formula | C10H10N2O2S |
| Molecular Weight | 222.0463 g/mol |
| XLogP | 2.0 |
| Topological Polar Surface Area (TPSA) | 101.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 222.0463 Da |
| Heavy Atoms | 15 |
| Complexity | 274.0 |
| SMILES | CCOC(=O)C1=CC(=C(C=C1)N)SC#N |
| InChIKey | IDQBCVMRKWCDQS-UHFFFAOYSA-N |
Chemical Property Profile of Ethyl 4-amino-3-thiocyanatobenzoate
Property Insights of Ethyl 4-amino-3-thiocyanatobenzoate
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4-amino-3-thiocyanatobenzoate. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4-amino-3-thiocyanatobenzoate. Following Lipinski's Rule of Five, Ethyl 4-amino-3-thiocyanatobenzoate has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Ethyl 4-amino-3-thiocyanatobenzoate?
The CAS number of Ethyl 4-amino-3-thiocyanatobenzoate is 114224-05-4.
What is the molecular formula of Ethyl 4-amino-3-thiocyanatobenzoate?
The molecular formula of Ethyl 4-amino-3-thiocyanatobenzoate is C10H10N2O2S.
What is the molecular weight of Ethyl 4-amino-3-thiocyanatobenzoate?
The molecular weight of Ethyl 4-amino-3-thiocyanatobenzoate is 222.0463 g/mol.
Where can I buy Ethyl 4-amino-3-thiocyanatobenzoate?
You can request a quote for Ethyl 4-amino-3-thiocyanatobenzoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl 4-amino-3-thiocyanatobenzoate?
Yes, CoreyChem provides custom synthesis services for Ethyl 4-amino-3-thiocyanatobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.