4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline

C20H21NOS — CID 39774376

IUPAC4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline
SMILESCc1cccc(OCCSc2cc(C)c3cccc(C)c3n2)c1
InChIInChI=1S/C20H21NOS/c1-14-6-4-8-17(12-14)22-10-11-23-19-13-16(3)18-9-5-7-15(2)20(18)21-19/h4-9,12-13H,10-11H2,1-3H3
InChIKeyKINNSOQPISYCHW-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.33
Rot. Bonds5

About 4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline

4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline (PubChem CID 39774376) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline.

Molecular Properties

Compound Name4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline
PubChem CID39774376
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline
SMILESCc1cccc(OCCSc2cc(C)c3cccc(C)c3n2)c1
InChIInChI=1S/C20H21NOS/c1-14-6-4-8-17(12-14)22-10-11-23-19-13-16(3)18-9-5-7-15(2)20(18)21-19/h4-9,12-13H,10-11H2,1-3H3
InChIKeyKINNSOQPISYCHW-UHFFFAOYSA-N
XLogP5.33
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline
CID 39774416
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline
CID 39774426
2-ethylsulfanyl-4,8-dimethylquinoline
CID 39774365
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
2-methyl-6-[2-(3-methylphenoxy)ethylsulfanyl]aniline
CID 79147343
4-methyl-2-(4-phenoxybutylsulfanyl)quinoline
CID 39774362
6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidin-4-amine
CID 40663342
5-[2-(3-methylphenoxy)ethylsulfanyl]pyridin-2-amine
CID 43302059
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 39766697
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 84603599
2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline
CID 39774422

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline?
The IUPAC name of 4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline (CID 39774376) is 4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline.
What is the SMILES notation for 4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline?
The canonical SMILES for 4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline is Cc1cccc(OCCSc2cc(C)c3cccc(C)c3n2)c1.
What is the InChIKey of 4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline?
The InChIKey is KINNSOQPISYCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-14-6-4-8-17(12-14)22-10-11-23-19-13-16(3)18-9-5-7-15(2)20(18)21-19/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline?
4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline has a molecular weight of 323.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline is sourced from PubChem (CID 39774376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).