Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol
TL;DR: Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol (CAS 1507-07-9) is a chemical compound with molecular formula C12H15Cl2NOS and molecular weight 291.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate
Also Known As: 2-Bromo-4-trifluoroacetylfluorobenzene, S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate, 4-13-00-01315 (Beilstein Handbook Reference), ACETIC ACID, THIO-, S-ESTER with 4-(BIS(2-CHLOROETHYL)AMINO)BENZENE THIOL, Acetic acid, thio-, S-(bis(2-chloroethylamino)phenyl ester
| Molecular Formula | C12H15Cl2NOS |
|---|---|
| Molecular Weight | 291.03 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 291.02515 |
| Heavy Atoms | 17 |
| Complexity | 227.0 |
Chemical Identifiers
| CAS Number | 1507-07-9 |
|---|---|
| SMILES | CC(=O)SC1=CC=C(C=C1)N(CCCl)CCCl |
| InChIKey | GVROKRSHIHCKSO-UHFFFAOYSA-N |
Product Overview
Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol (CAS 1507-07-9), with molecular formula C12H15Cl2NOS and molecular weight 291.03 g/mol. IUPAC: S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate.
Chemical Property Profile of Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol
Property Insights of Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol
The XLogP value of 3.5 indicates that Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)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-chloroethyl)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-chloroethyl)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-chloroethyl)amino)benzene thiol?
The CAS number of Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol is 1507-07-9.
What is the molecular formula of Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol?
The molecular formula of Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol is C12H15Cl2NOS.
What is the molecular weight of Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol?
The molecular weight of Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol is 291.03 g/mol.
Where can I buy Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol?
You can request a quote for Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)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-chloroethyl)amino)benzene thiol?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, thio-, S-ester with 4-(bis(2-chloroethyl)amino)benzene thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.