Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester
TL;DR: Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester (CAS 5823-20-1) is a chemical compound with molecular formula C12H16NO2PS2 and molecular weight 301.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
Also Known As: Bayer 19641, ENT 23,446, O,O-Diethyl S-(alpha-cyanobenzyl)phosphorodithioate, Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester, Phosphorodithioic acid, S-(cyanophenylmethyl) O,O-diethyl ester
| Molecular Formula | C12H16NO2PS2 |
|---|---|
| Molecular Weight | 301.04 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 99.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 301.036 |
| Heavy Atoms | 18 |
| Complexity | 326.0 |
Chemical Identifiers
| CAS Number | 5823-20-1 |
|---|---|
| SMILES | CCOP(=S)(OCC)SC(C#N)C1=CC=CC=C1 |
| InChIKey | YUANLZKNZVUHDR-UHFFFAOYSA-N |
Product Overview
Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester (CAS 5823-20-1), with molecular formula C12H16NO2PS2 and molecular weight 301.04 g/mol. IUPAC: 2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile.
Chemical Property Profile of Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester
Property Insights of Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester
The XLogP value of 3.9 indicates that Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 99.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester. Following Lipinski's Rule of Five, Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester has 0 hydrogen bond donor(s) and 5 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 Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester?
The CAS number of Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester is 5823-20-1.
What is the molecular formula of Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester?
The molecular formula of Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester is C12H16NO2PS2.
What is the molecular weight of Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester?
The molecular weight of Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester is 301.04 g/mol.
Where can I buy Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester?
You can request a quote for Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.