2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile
TL;DR: 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile (CAS 862595-53-7) is a chemical compound with molecular formula C12H10N2S and molecular weight 214.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylsulfanyl-6-pyrrol-1-ylbenzonitrile
Also Known As: 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile, 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzonitrile, 2-methylsulfanyl-6-pyrrol-1-ylbenzonitrile, 2-methylsulfanyl-6-pyrrol-1-yl-benzonitrile, Benzonitrile, 2-(methylthio)-6-(1H-pyrrol-1-yl)
| Molecular Formula | C12H10N2S |
|---|---|
| Molecular Weight | 214.06 g/mol |
| LogP | 3.07088 |
| Topological Polar Surface Area | 28.72 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 214.05647 |
| Heavy Atoms | 15 |
| Complexity | 494.83582 |
Chemical Identifiers
| CAS Number | 862595-53-7 |
|---|---|
| SMILES | CSC1=CC=CC(=C1C#N)N2C=CC=C2 |
Product Overview
2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile (CAS 862595-53-7), with molecular formula C12H10N2S and molecular weight 214.06 g/mol. IUPAC: 2-methylsulfanyl-6-pyrrol-1-ylbenzonitrile.
Chemical Property Profile of 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile
Property Insights of 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile
The XLogP value of 3.07088 indicates that 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 28.72 Ų, 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile has 0 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-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile?
The CAS number of 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile is 862595-53-7.
What is the molecular formula of 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile?
The molecular formula of 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile is C12H10N2S.
What is the molecular weight of 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile?
The molecular weight of 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile is 214.06 g/mol.
Where can I buy 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile?
You can request a quote for 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(methylsulfanyl)-6-(1H-pyrrol-1-yl)benzenecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.