2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline

C22H25NOS — CID 39774426

IUPAC2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline
SMILESCc1cc(C)cc(OCCSc2cc(C)c3cc(C)cc(C)c3n2)c1
InChIInChI=1S/C22H25NOS/c1-14-8-15(2)11-19(10-14)24-6-7-25-21-13-17(4)20-12-16(3)9-18(5)22(20)23-21/h8-13H,6-7H2,1-5H3
InChIKeyOATRRRNICSXRAB-UHFFFAOYSA-N
MW351.52 g/mol
LogP5.95
Rot. Bonds5

About 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline

2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline (PubChem CID 39774426) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline
PubChem CID39774426
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline
SMILESCc1cc(C)cc(OCCSc2cc(C)c3cc(C)cc(C)c3n2)c1
InChIInChI=1S/C22H25NOS/c1-14-8-15(2)11-19(10-14)24-6-7-25-21-13-17(4)20-12-16(3)9-18(5)22(20)23-21/h8-13H,6-7H2,1-5H3
InChIKeyOATRRRNICSXRAB-UHFFFAOYSA-N
XLogP5.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.95
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-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline
CID 39774422
4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline
CID 39774376
2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 860358
2-benzylsulfanyl-4,6,8-trimethylquinoline
CID 46302755
N-[(2S)-butan-2-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 2582039
1-piperidin-1-yl-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone
CID 860360
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
4,6,8-trimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinoline
CID 40605952
6-[2-(3,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 61304915
5-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 43250718
N-(4-acetamidophenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 40605922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline (CID 39774426) is 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline is Cc1cc(C)cc(OCCSc2cc(C)c3cc(C)cc(C)c3n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline?
The InChIKey is OATRRRNICSXRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c1-14-8-15(2)11-19(10-14)24-6-7-25-21-13-17(4)20-12-16(3)9-18(5)22(20)23-21/h8-13H,6-7H2,1-5H3.
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline?
2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline has a molecular weight of 351.52 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]-4,6,8-trimethylquinoline is sourced from PubChem (CID 39774426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).