O-Ethyl allylthiocarbamate
TL;DR: O-Ethyl allylthiocarbamate (CAS 817-97-0) is a chemical compound with molecular formula C6H11NOS and molecular weight 145.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-ethyl N-prop-2-enylcarbamothioate
Also Known As: Allylthiourethan, O-Ethyl allylthiocarbamate, N-Allyl-O-ethylthionocarbamate, O-Ethyl allylcarbamothioate, N-Allylthiocarbamic acid O-ethyl ester
| Molecular Formula | C6H11NOS |
|---|---|
| Molecular Weight | 145.06 g/mol |
| LogP | 1.0834 |
| Topological Polar Surface Area | 21.26 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 145.05614 |
| Heavy Atoms | 9 |
| Complexity | 103.23098 |
Chemical Identifiers
| CAS Number | 817-97-0 |
|---|---|
| SMILES | CCOC(=S)NCC=C |
Product Overview
O-Ethyl allylthiocarbamate (CAS 817-97-0), with molecular formula C6H11NOS and molecular weight 145.06 g/mol. IUPAC: O-ethyl N-prop-2-enylcarbamothioate.
Chemical Property Profile of O-Ethyl allylthiocarbamate
Property Insights of O-Ethyl allylthiocarbamate
The XLogP value of 1.0834 suggests moderate lipophilicity, balancing water solubility and membrane permeability for O-Ethyl allylthiocarbamate. With a topological polar surface area (TPSA) of 21.26 Ų, O-Ethyl allylthiocarbamate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, O-Ethyl allylthiocarbamate has 1 hydrogen bond donor(s) and 2 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 O-Ethyl allylthiocarbamate?
The CAS number of O-Ethyl allylthiocarbamate is 817-97-0.
What is the molecular formula of O-Ethyl allylthiocarbamate?
The molecular formula of O-Ethyl allylthiocarbamate is C6H11NOS.
What is the molecular weight of O-Ethyl allylthiocarbamate?
The molecular weight of O-Ethyl allylthiocarbamate is 145.06 g/mol.
Where can I buy O-Ethyl allylthiocarbamate?
You can request a quote for O-Ethyl allylthiocarbamate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for O-Ethyl allylthiocarbamate?
Yes, KEHONG BIO provides custom synthesis services for O-Ethyl allylthiocarbamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.