禾草丹
TL;DR: 禾草丹 (CAS 28249-77-6) is a chemical compound with molecular formula C12H16ClNOS and molecular weight 257.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
禾草丹
S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate
Also Known As: THIOBENCARB, Benthiocarb, Bolero, Saturno, Siacarb
| Molecular Formula | C12H16ClNOS |
|---|---|
| Molecular Weight | 257.06 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 257.06412 |
| Heavy Atoms | 16 |
| Complexity | 213.0 |
| Melting Point | 3.3 °C |
| Boiling Point | BP: 126-129 °C at 0.008 mm Hg |
| Density | 1.67 at 20 °C |
| Solubility | In water, 28.0 mg/L at 25 °C |
| Vapor Pressure | 0.000022 [mmHg] |
Chemical Identifiers
| CAS Number | 28249-77-6 |
|---|---|
| SMILES | CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl |
| InChIKey | QHTQREMOGMZHJV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
禾草丹 (CAS 28249-77-6), with molecular formula C12H16ClNOS and molecular weight 257.06 g/mol. IUPAC: S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate.
Chemical Property Profile of 禾草丹
Property Insights of 禾草丹
The XLogP value of 3.4 indicates that 禾草丹 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.6 Ų, 禾草丹 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 禾草丹 has 0 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 禾草丹?
The CAS number of 禾草丹 is 28249-77-6.
What is the molecular formula of 禾草丹?
The molecular formula of 禾草丹 is C12H16ClNOS.
What is the molecular weight of 禾草丹?
The molecular weight of 禾草丹 is 257.06 g/mol.
Where can I buy 禾草丹?
You can request a quote for 禾草丹 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 禾草丹?
Yes, KEHONG BIO provides custom synthesis services for 禾草丹 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.