2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate
TL;DR: 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate (CAS 327077-82-7) is a chemical compound with molecular formula C13H14ClNO2S and molecular weight 283.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate
Also Known As: 2-chloroethyl 2-thiocyanato-3-(p-tolyl)propanoate, 2-chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate, 2-chloroethyl 2-cyanothio-3-(4-methylphenyl)propanoate, 2-Thiocyanato-3-p-tolyl-propionic acid 2-chloro-ethyl ester
| Molecular Formula | C13H14ClNO2S |
|---|---|
| Molecular Weight | 283.04 g/mol |
| LogP | 2.9024 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 283.04337 |
| Heavy Atoms | 18 |
| Complexity | 427.61255 |
Chemical Identifiers
| CAS Number | 327077-82-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)CC(C(=O)OCCCl)SC#N |
Product Overview
2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate (CAS 327077-82-7), with molecular formula C13H14ClNO2S and molecular weight 283.04 g/mol. IUPAC: 2-chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate.
Chemical Property Profile of 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate
Property Insights of 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate
The XLogP value of 2.9024 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate. With a topological polar surface area (TPSA) of 50.09 Ų, 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate 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 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate?
The CAS number of 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate is 327077-82-7.
What is the molecular formula of 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate?
The molecular formula of 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate is C13H14ClNO2S.
What is the molecular weight of 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate?
The molecular weight of 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate is 283.04 g/mol.
Where can I buy 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate?
You can request a quote for 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloroethyl 3-(4-methylphenyl)-2-thiocyanatopropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.