S-(4-bromophenyl) 4-nitrobenzenecarbothioate
TL;DR: S-(4-bromophenyl) 4-nitrobenzenecarbothioate (CAS 75289-01-9) is a chemical compound with molecular formula C13H8BrNO3S and molecular weight 336.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(4-bromophenyl) 4-nitrobenzenecarbothioate
Also Known As: NCIOpen2_007513, s-(4-bromophenyl) 4-nitrobenzenecarbothioate, 4-(Nitro)thiobenzoic acid S-(4-bromophenyl) ester, J1.161.076E, 4-Nitrothiobenzoic acid S-(4-bromophenyl) ester
| Molecular Formula | C13H8BrNO3S |
|---|---|
| Molecular Weight | 336.94 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 88.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 336.94083 |
| Heavy Atoms | 19 |
| Complexity | 331.0 |
Chemical Identifiers
| CAS Number | 75289-01-9 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)SC2=CC=C(C=C2)Br)[N+](=O)[O-] |
| InChIKey | GQEJBOKWERNZLV-UHFFFAOYSA-N |
Product Overview
S-(4-bromophenyl) 4-nitrobenzenecarbothioate (CAS 75289-01-9), with molecular formula C13H8BrNO3S and molecular weight 336.94 g/mol. IUPAC: S-(4-bromophenyl) 4-nitrobenzenecarbothioate.
Chemical Property Profile of S-(4-bromophenyl) 4-nitrobenzenecarbothioate
Property Insights of S-(4-bromophenyl) 4-nitrobenzenecarbothioate
The XLogP value of 4.4 indicates that S-(4-bromophenyl) 4-nitrobenzenecarbothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.2 Ų falls within the moderate polarity range, balancing permeability and solubility for S-(4-bromophenyl) 4-nitrobenzenecarbothioate. Following Lipinski's Rule of Five, S-(4-bromophenyl) 4-nitrobenzenecarbothioate 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 S-(4-bromophenyl) 4-nitrobenzenecarbothioate?
The CAS number of S-(4-bromophenyl) 4-nitrobenzenecarbothioate is 75289-01-9.
What is the molecular formula of S-(4-bromophenyl) 4-nitrobenzenecarbothioate?
The molecular formula of S-(4-bromophenyl) 4-nitrobenzenecarbothioate is C13H8BrNO3S.
What is the molecular weight of S-(4-bromophenyl) 4-nitrobenzenecarbothioate?
The molecular weight of S-(4-bromophenyl) 4-nitrobenzenecarbothioate is 336.94 g/mol.
Where can I buy S-(4-bromophenyl) 4-nitrobenzenecarbothioate?
You can request a quote for S-(4-bromophenyl) 4-nitrobenzenecarbothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-(4-bromophenyl) 4-nitrobenzenecarbothioate?
Yes, KEHONG BIO provides custom synthesis services for S-(4-bromophenyl) 4-nitrobenzenecarbothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.