4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline

C22H25NOS — CID 39774416

IUPAC4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline
SMILESCc1cccc(OCCCSc2cc(C)c3cc(C)cc(C)c3n2)c1
InChIInChI=1S/C22H25NOS/c1-15-7-5-8-19(12-15)24-9-6-10-25-21-14-17(3)20-13-16(2)11-18(4)22(20)23-21/h5,7-8,11-14H,6,9-10H2,1-4H3
InChIKeyUJUGXBLFHLDYIN-UHFFFAOYSA-N
MW351.52 g/mol
LogP6.03
Rot. Bonds6

About 4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline

4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline (PubChem CID 39774416) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is 4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline.

Molecular Properties

Compound Name4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline
PubChem CID39774416
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC Name4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline
SMILESCc1cccc(OCCCSc2cc(C)c3cc(C)cc(C)c3n2)c1
InChIInChI=1S/C22H25NOS/c1-15-7-5-8-19(12-15)24-9-6-10-25-21-14-17(3)20-13-16(2)11-18(4)22(20)23-21/h5,7-8,11-14H,6,9-10H2,1-4H3
InChIKeyUJUGXBLFHLDYIN-UHFFFAOYSA-N
XLogP6.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 56.03
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

4,8-dimethyl-2-[2-(3-methylphenoxy)ethylsulfanyl]quinoline
CID 39774376
2-[3-(4-ethylphenoxy)propylsulfanyl]-4,6,8-trimethylquinoline
CID 39774422
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
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-[3-(3-methylphenoxy)propylsulfanyl]pyrazin-2-amine
CID 106679289
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
4-methyl-5-[3-(3-methylphenoxy)propylsulfanyl]-1,3-thiazol-2-amine
CID 43250574
4,6-dimethyl-2-[2-(3-methylphenoxy)ethyl]-1H-benzimidazole
CID 82940636
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243

Frequently Asked Questions

What is the IUPAC name of 4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline?
The IUPAC name of 4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline (CID 39774416) is 4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline.
What is the SMILES notation for 4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline?
The canonical SMILES for 4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline is Cc1cccc(OCCCSc2cc(C)c3cc(C)cc(C)c3n2)c1.
What is the InChIKey of 4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline?
The InChIKey is UJUGXBLFHLDYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c1-15-7-5-8-19(12-15)24-9-6-10-25-21-14-17(3)20-13-16(2)11-18(4)22(20)23-21/h5,7-8,11-14H,6,9-10H2,1-4H3.
What are the key properties of 4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline?
4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline has a molecular weight of 351.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-trimethyl-2-[3-(3-methylphenoxy)propylsulfanyl]quinoline is sourced from PubChem (CID 39774416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).