2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline

C23H27NOS — CID 39774422

IUPAC2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline
SMILESCCc1ccc(OCCCSc2cc(C)c3cc(C)cc(C)c3n2)cc1
InChIInChI=1S/C23H27NOS/c1-5-19-7-9-20(10-8-19)25-11-6-12-26-22-15-17(3)21-14-16(2)13-18(4)23(21)24-22/h7-10,13-15H,5-6,11-12H2,1-4H3
InChIKeyKTEOYLJIKBPMRR-UHFFFAOYSA-N
MW365.54 g/mol
LogP6.28
Rot. Bonds7

About 2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline

2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline (PubChem CID 39774422) has the molecular formula C23H27NOS and a molecular weight of 365.54 g/mol. Its IUPAC name is 2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline.

Molecular Properties

Compound Name2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline
PubChem CID39774422
Molecular FormulaC23H27NOS
Molecular Weight365.54 g/mol
Exact Mass365.18
IUPAC Name2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline
SMILESCCc1ccc(OCCCSc2cc(C)c3cc(C)cc(C)c3n2)cc1
InChIInChI=1S/C23H27NOS/c1-5-19-7-9-20(10-8-19)25-11-6-12-26-22-15-17(3)21-14-16(2)13-18(4)23(21)24-22/h7-10,13-15H,5-6,11-12H2,1-4H3
InChIKeyKTEOYLJIKBPMRR-UHFFFAOYSA-N
XLogP6.28
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 56.28
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-benzylsulfanyl-4,6,8-trimethylquinoline
CID 46302755
4-methyl-2-(4-phenoxybutylsulfanyl)quinoline
CID 39774362
4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline
CID 39774376
N-[(2S)-butan-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 2582039
2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
CID 25218882
N-[(3,4-dimethoxyphenyl)methyl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 4852619
1-ethyl-4-(4-methylsulfanylbutoxy)benzene
CID 23568587
1-(4-ethylphenyl)-2-(2,4,6-trimethylphenoxy)ethanol
CID 63467021
4-chloro-2-(4-ethylphenyl)-6,8-dimethylquinazoline
CID 114590394
1,3,5-trimethyl-2-[2-(4-methylphenoxy)ethoxy]benzene
CID 143724561

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline?
The IUPAC name of 2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline (CID 39774422) is 2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline.
What is the SMILES notation for 2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline?
The canonical SMILES for 2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline is CCc1ccc(OCCCSc2cc(C)c3cc(C)cc(C)c3n2)cc1.
What is the InChIKey of 2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline?
The InChIKey is KTEOYLJIKBPMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NOS/c1-5-19-7-9-20(10-8-19)25-11-6-12-26-22-15-17(3)21-14-16(2)13-18(4)23(21)24-22/h7-10,13-15H,5-6,11-12H2,1-4H3.
What are the key properties of 2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline?
2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline has a molecular weight of 365.54 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline is sourced from PubChem (CID 39774422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).