![3-Nitrobenzo[b]thiophene structure](/static/products/1740/17402-80-1.webp)
3-Nitrobenzo[b]thiophene
TL;DR: 3-Nitrobenzo[b]thiophene (CAS 17402-80-1) is a chemical compound with molecular formula C8H5NO2S and molecular weight 179.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-nitro-1-benzothiophene
Also Known As: 3-Nitrobenzo[b]thiophene, 3-Nitrobenzothiophene, 3-nitro-1-benzothiophene, 3-Nitrothianaphthene, 3-Nitrobenzo(b)thiophene
| Molecular Formula | C8H5NO2S |
|---|---|
| Molecular Weight | 179.00 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 74.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 179.0041 |
| Heavy Atoms | 12 |
| Complexity | 192.0 |
Chemical Identifiers
| CAS Number | 17402-80-1 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=CS2)[N+](=O)[O-] |
| InChIKey | PIZRWAZBFNMVMW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Nitrobenzo[b]thiophene (CAS 17402-80-1), with molecular formula C8H5NO2S and molecular weight 179.00 g/mol. IUPAC: 3-nitro-1-benzothiophene.
Chemical Property Profile of 3-Nitrobenzo[b]thiophene
Property Insights of 3-Nitrobenzo[b]thiophene
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitrobenzo[b]thiophene. The TPSA of 74.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitrobenzo[b]thiophene. Following Lipinski's Rule of Five, 3-Nitrobenzo[b]thiophene 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 3-Nitrobenzo[b]thiophene?
The CAS number of 3-Nitrobenzo[b]thiophene is 17402-80-1.
What is the molecular formula of 3-Nitrobenzo[b]thiophene?
The molecular formula of 3-Nitrobenzo[b]thiophene is C8H5NO2S.
What is the molecular weight of 3-Nitrobenzo[b]thiophene?
The molecular weight of 3-Nitrobenzo[b]thiophene is 179.00 g/mol.
Where can I buy 3-Nitrobenzo[b]thiophene?
You can request a quote for 3-Nitrobenzo[b]thiophene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitrobenzo[b]thiophene?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrobenzo[b]thiophene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.