2-methylsulfanylethyl Acetate
TL;DR: 2-methylsulfanylethyl Acetate (CAS 5862-47-5) is a chemical compound with molecular formula C18H15BrClN3OS and molecular weight 434.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-bromophenyl)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
Also Known As: 2-methylsulfanylethyl Acetate, 2-(methyl thio) ethyl acetate, 4-(4-bromophenyl)-N-(3-chlorophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide, 4-(4-bromophenyl)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide, 4-(4-Bromophenyl)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide
| Molecular Formula | C18H15BrClN3OS |
|---|---|
| Molecular Weight | 434.98 g/mol |
| LogP | 4.534 |
| Topological Polar Surface Area | 53.16 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 434.98077 |
| Heavy Atoms | 25 |
| Complexity | 866.8798 |
Chemical Identifiers
| CAS Number | 5862-47-5 |
|---|---|
| SMILES | CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)Br)C(=O)NC3=CC(=CC=C3)Cl |
Product Overview
2-methylsulfanylethyl Acetate (CAS 5862-47-5), with molecular formula C18H15BrClN3OS and molecular weight 434.98 g/mol. IUPAC: 4-(4-bromophenyl)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
Chemical Property Profile of 2-methylsulfanylethyl Acetate
Property Insights of 2-methylsulfanylethyl Acetate
The XLogP value of 4.534 indicates that 2-methylsulfanylethyl Acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 53.16 Ų, 2-methylsulfanylethyl Acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-methylsulfanylethyl Acetate has 3 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 2-methylsulfanylethyl Acetate?
The CAS number of 2-methylsulfanylethyl Acetate is 5862-47-5.
What is the molecular formula of 2-methylsulfanylethyl Acetate?
The molecular formula of 2-methylsulfanylethyl Acetate is C18H15BrClN3OS.
What is the molecular weight of 2-methylsulfanylethyl Acetate?
The molecular weight of 2-methylsulfanylethyl Acetate is 434.98 g/mol.
Where can I buy 2-methylsulfanylethyl Acetate?
You can request a quote for 2-methylsulfanylethyl Acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-methylsulfanylethyl Acetate?
Yes, KEHONG BIO provides custom synthesis services for 2-methylsulfanylethyl Acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.