2-Mercapto-4,5,6-trimethylnicotinonitrile
TL;DR: 2-Mercapto-4,5,6-trimethylnicotinonitrile (CAS 128917-84-0) is a chemical compound with molecular formula C9H10N2S and molecular weight 178.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
Also Known As: 2-Mercapto-4,5,6-trimethylnicotinonitrile, 4,5,6-trimethyl-2-sulfanylpyridine-3-carbonitrile, 2-mercapto-4,5,6-trimethyl-nicotinonitrile, 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile, 3-Pyridinecarbonitrile, 1,2-dihydro-4,5,6-trimethyl-2-thioxo-
| Molecular Formula | C9H10N2S |
|---|---|
| Molecular Weight | 178.06 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 67.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 178.05647 |
| Heavy Atoms | 12 |
| Complexity | 352.0 |
Chemical Identifiers
| CAS Number | 128917-84-0 |
|---|---|
| SMILES | CC1=C(NC(=S)C(=C1C)C#N)C |
| InChIKey | PLYXVRVYCQKRHS-UHFFFAOYSA-N |
Product Overview
2-Mercapto-4,5,6-trimethylnicotinonitrile (CAS 128917-84-0), with molecular formula C9H10N2S and molecular weight 178.06 g/mol. IUPAC: 4,5,6-trimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
Chemical Property Profile of 2-Mercapto-4,5,6-trimethylnicotinonitrile
Property Insights of 2-Mercapto-4,5,6-trimethylnicotinonitrile
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Mercapto-4,5,6-trimethylnicotinonitrile. The TPSA of 67.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Mercapto-4,5,6-trimethylnicotinonitrile. Following Lipinski's Rule of Five, 2-Mercapto-4,5,6-trimethylnicotinonitrile has 1 hydrogen bond donor(s) and 2 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-Mercapto-4,5,6-trimethylnicotinonitrile?
The CAS number of 2-Mercapto-4,5,6-trimethylnicotinonitrile is 128917-84-0.
What is the molecular formula of 2-Mercapto-4,5,6-trimethylnicotinonitrile?
The molecular formula of 2-Mercapto-4,5,6-trimethylnicotinonitrile is C9H10N2S.
What is the molecular weight of 2-Mercapto-4,5,6-trimethylnicotinonitrile?
The molecular weight of 2-Mercapto-4,5,6-trimethylnicotinonitrile is 178.06 g/mol.
Where can I buy 2-Mercapto-4,5,6-trimethylnicotinonitrile?
You can request a quote for 2-Mercapto-4,5,6-trimethylnicotinonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Mercapto-4,5,6-trimethylnicotinonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Mercapto-4,5,6-trimethylnicotinonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.