Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol
TL;DR: Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol (CAS 2045-16-1) is a chemical compound with molecular formula C12H15Br2NOS and molecular weight 378.92 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[4-[bis(2-bromoethyl)amino]phenyl] ethanethioate
Also Known As: Acetic acid, thio-, S-(bis(2-bromoethylamino)phenyl ester, ACETIC ACID, THIO-, S-ESTER with 4-(BIS(2-BROMOETHYL)AMINO)BENZENE THIOL, S-[p-[Bis(2-bromoethyl)amino]phenyl]=thioacetate, S-[4-[bis(2-bromoethyl)amino]phenyl] ethanethioate, S-{4-[Bis(2-bromoethyl)amino]phenyl} ethanethioate
| Molecular Formula | C12H15Br2NOS |
|---|---|
| Molecular Weight | 378.92 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 380.92206 |
| Heavy Atoms | 17 |
| Complexity | 227.0 |
Chemical Identifiers
| CAS Number | 2045-16-1 |
|---|---|
| SMILES | CC(=O)SC1=CC=C(C=C1)N(CCBr)CCBr |
| InChIKey | RJTQXAGEXLGPGB-UHFFFAOYSA-N |
Product Overview
Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol (CAS 2045-16-1), with molecular formula C12H15Br2NOS and molecular weight 378.92 g/mol. IUPAC: S-[4-[bis(2-bromoethyl)amino]phenyl] ethanethioate.
Chemical Property Profile of Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol
Property Insights of Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol
The XLogP value of 3.9 indicates that Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.6 Ų, Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol 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 Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol?
The CAS number of Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol is 2045-16-1.
What is the molecular formula of Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol?
The molecular formula of Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol is C12H15Br2NOS.
What is the molecular weight of Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol?
The molecular weight of Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol is 378.92 g/mol.
Where can I buy Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol?
You can request a quote for Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, thio-, S-ester with 4-(bis(2-bromoethyl)amino)benzene thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.