4-methyl-2-(4-phenoxybutylsulfanyl)quinoline

C20H21NOS — CID 39774362

IUPAC4-methyl-2-(4-phenoxybutylsulfanyl)quinoline
SMILESCc1cc(SCCCCOc2ccccc2)nc2ccccc12
InChIInChI=1S/C20H21NOS/c1-16-15-20(21-19-12-6-5-11-18(16)19)23-14-8-7-13-22-17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyWQMJHYRXBNSYKG-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.49
Rot. Bonds7

About 4-methyl-2-(4-phenoxybutylsulfanyl)quinoline

4-methyl-2-(4-phenoxybutylsulfanyl)quinoline (PubChem CID 39774362) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-methyl-2-(4-phenoxybutylsulfanyl)quinoline.

Molecular Properties

Compound Name4-methyl-2-(4-phenoxybutylsulfanyl)quinoline
PubChem CID39774362
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name4-methyl-2-(4-phenoxybutylsulfanyl)quinoline
SMILESCc1cc(SCCCCOc2ccccc2)nc2ccccc12
InChIInChI=1S/C20H21NOS/c1-16-15-20(21-19-12-6-5-11-18(16)19)23-14-8-7-13-22-17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3
InChIKeyWQMJHYRXBNSYKG-UHFFFAOYSA-N
XLogP5.49
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-phenoxybutylsulfanyl)quinoline?
The IUPAC name of 4-methyl-2-(4-phenoxybutylsulfanyl)quinoline (CID 39774362) is 4-methyl-2-(4-phenoxybutylsulfanyl)quinoline.
What is the SMILES notation for 4-methyl-2-(4-phenoxybutylsulfanyl)quinoline?
The canonical SMILES for 4-methyl-2-(4-phenoxybutylsulfanyl)quinoline is Cc1cc(SCCCCOc2ccccc2)nc2ccccc12.
What is the InChIKey of 4-methyl-2-(4-phenoxybutylsulfanyl)quinoline?
The InChIKey is WQMJHYRXBNSYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-16-15-20(21-19-12-6-5-11-18(16)19)23-14-8-7-13-22-17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3.
What are the key properties of 4-methyl-2-(4-phenoxybutylsulfanyl)quinoline?
4-methyl-2-(4-phenoxybutylsulfanyl)quinoline has a molecular weight of 323.46 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-phenoxybutylsulfanyl)quinoline is sourced from PubChem (CID 39774362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).