2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile
TL;DR: 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile (CAS 338420-96-5) is a chemical compound with molecular formula C12H8N4O2S and molecular weight 272.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(2-nitrophenyl)methylsulfanyl]pyrimidine-5-carbonitrile
Also Known As: 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile, 2-[(2-nitrophenyl)methylsulfanyl]pyrimidine-5-carbonitrile, 4H-040, 2-[(2-nitrobenzyl)sulfanyl]-5-pyrimidinecarbonitrile, 2-{[(2-nitrophenyl)methyl]sulfanyl}pyrimidine-5-carbonitrile
| Molecular Formula | C12H8N4O2S |
|---|---|
| Molecular Weight | 272.04 g/mol |
| LogP | 2.54878 |
| Topological Polar Surface Area | 92.71 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 272.0368 |
| Heavy Atoms | 19 |
| Complexity | 636.9228 |
Chemical Identifiers
| CAS Number | 338420-96-5 |
|---|---|
| SMILES | C1=CC=C(C(=C1)CSC2=NC=C(C=N2)C#N)[N+](=O)[O-] |
Product Overview
2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile (CAS 338420-96-5), with molecular formula C12H8N4O2S and molecular weight 272.04 g/mol. IUPAC: 2-[(2-nitrophenyl)methylsulfanyl]pyrimidine-5-carbonitrile.
Chemical Property Profile of 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile
Property Insights of 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile
The XLogP value of 2.54878 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile. The TPSA of 92.71 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile. Following Lipinski's Rule of Five, 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile has 0 hydrogen bond donor(s) and 6 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-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile?
The CAS number of 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile is 338420-96-5.
What is the molecular formula of 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile?
The molecular formula of 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile is C12H8N4O2S.
What is the molecular weight of 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile?
The molecular weight of 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile is 272.04 g/mol.
Where can I buy 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile?
You can request a quote for 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-((2-Nitrobenzyl)sulfanyl)-5-pyrimidinecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.