Ethyl 2-isothiocyanatobutanoate
TL;DR: Ethyl 2-isothiocyanatobutanoate (CAS 58511-05-0) 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.
ethyl 2-isothiocyanatobutanoate
Also Known As: ethyl 2-isothiocyanatobutanoate
| Molecular Formula | C7H11NO2S |
|---|---|
| Molecular Weight | 173.05 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 70.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 173.05106 |
| Heavy Atoms | 11 |
| Complexity | 175.0 |
Chemical Identifiers
| CAS Number | 58511-05-0 |
|---|---|
| SMILES | CCC(C(=O)OCC)N=C=S |
| InChIKey | YRQRCVLVVWIWEZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-isothiocyanatobutanoate (CAS 58511-05-0), with molecular formula C7H11NO2S and molecular weight 173.05 g/mol. IUPAC: ethyl 2-isothiocyanatobutanoate.
Chemical Property Profile of Ethyl 2-isothiocyanatobutanoate
Property Insights of Ethyl 2-isothiocyanatobutanoate
The XLogP value of 3.0 indicates that Ethyl 2-isothiocyanatobutanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 70.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-isothiocyanatobutanoate. Following Lipinski's Rule of Five, Ethyl 2-isothiocyanatobutanoate 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 2-isothiocyanatobutanoate?
The CAS number of Ethyl 2-isothiocyanatobutanoate is 58511-05-0.
What is the molecular formula of Ethyl 2-isothiocyanatobutanoate?
The molecular formula of Ethyl 2-isothiocyanatobutanoate is C7H11NO2S.
What is the molecular weight of Ethyl 2-isothiocyanatobutanoate?
The molecular weight of Ethyl 2-isothiocyanatobutanoate is 173.05 g/mol.
Where can I buy Ethyl 2-isothiocyanatobutanoate?
You can request a quote for Ethyl 2-isothiocyanatobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-isothiocyanatobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-isothiocyanatobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.