Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide
TL;DR: Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide (CAS 7418-44-2) is a chemical compound with molecular formula C8H14ClNO2S and molecular weight 223.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-(2-chloroprop-2-enoxy) N,N-diethylcarbamothioate
Also Known As: 2-Chloroallyl diethylthioperoxycarbamate, 2-chloro-3-[(diethylcarbamothioyl)peroxy]prop-1-ene, Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide, Peroxycarbamic acid, diethylthio-, O-2-chloroallyl ester, Carbamic acid, diethylthio-, S-2-chloroallyl ester, S-oxide
| Molecular Formula | C8H14ClNO2S |
|---|---|
| Molecular Weight | 223.04 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 53.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 223.04338 |
| Heavy Atoms | 13 |
| Complexity | 183.0 |
Chemical Identifiers
| CAS Number | 7418-44-2 |
|---|---|
| SMILES | CCN(CC)C(=S)OOCC(=C)Cl |
| InChIKey | WCZAUGCRQZCICN-UHFFFAOYSA-N |
Product Overview
Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide (CAS 7418-44-2), with molecular formula C8H14ClNO2S and molecular weight 223.04 g/mol. IUPAC: O-(2-chloroprop-2-enoxy) N,N-diethylcarbamothioate.
Chemical Property Profile of Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide
Property Insights of Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide. With a topological polar surface area (TPSA) of 53.8 Ų, Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide has 0 hydrogen bond donor(s) and 3 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 Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide?
The CAS number of Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide is 7418-44-2.
What is the molecular formula of Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide?
The molecular formula of Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide is C8H14ClNO2S.
What is the molecular weight of Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide?
The molecular weight of Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide is 223.04 g/mol.
Where can I buy Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide?
You can request a quote for Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide?
Yes, KEHONG BIO provides custom synthesis services for Diethylthiocarbamic acid S-2-chloroallyl ester S-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.