2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
TL;DR: 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CAS 332177-08-9) is a chemical compound with molecular formula C19H18N2OS and molecular weight 322.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
Also Known As: ChemDiv3_002830, BAS 01280167, AB00292301-03, BRD-K81957592-001-01-0, 2-(benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
| Molecular Formula | C19H18N2OS |
|---|---|
| Molecular Weight | 322.11 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 79.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 322.11398 |
| Heavy Atoms | 23 |
| Complexity | 489.0 |
Chemical Identifiers
| CAS Number | 332177-08-9 |
|---|---|
| SMILES | CC1(CC2=C(C=C(C(=N2)SCC3=CC=CC=C3)C#N)C(=O)C1)C |
| InChIKey | WCUNNKNYJUBPJN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CAS 332177-08-9), with molecular formula C19H18N2OS and molecular weight 322.11 g/mol. IUPAC: 2-benzylsulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
Chemical Property Profile of 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
Property Insights of 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
The XLogP value of 3.9 indicates that 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile. Following Lipinski's Rule of Five, 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile 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 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The CAS number of 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile is 332177-08-9.
What is the molecular formula of 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The molecular formula of 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile is C19H18N2OS.
What is the molecular weight of 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The molecular weight of 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile is 322.11 g/mol.
Where can I buy 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
You can request a quote for 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.