3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline

C16H21NS — CID 167157255

IUPAC3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline
SMILESCCSCCC(C)(C)c1cnc2ccccc2c1
InChIInChI=1S/C16H21NS/c1-4-18-10-9-16(2,3)14-11-13-7-5-6-8-15(13)17-12-14/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeySZASLILWXBCIKL-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.66
Rot. Bonds5

About 3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline

3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline (PubChem CID 167157255) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline.

Molecular Properties

Compound Name3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline
PubChem CID167157255
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline
SMILESCCSCCC(C)(C)c1cnc2ccccc2c1
InChIInChI=1S/C16H21NS/c1-4-18-10-9-16(2,3)14-11-13-7-5-6-8-15(13)17-12-14/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeySZASLILWXBCIKL-UHFFFAOYSA-N
XLogP4.66
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-propyl-3-quinolin-3-ylbutan-1-amine
CID 81023267
4-methyl-4-quinolin-3-ylpentan-2-amine
CID 64718063
3-(3-ethylsulfanylpropoxy)quinoline
CID 102847017
3-(2-methyl-1-piperazin-1-ylpropan-2-yl)quinoline
CID 116985177
6-tert-butyl-2-(2-methyl-2-quinolin-3-ylpropyl)quinoline
CID 131975391
2-(dimethylamino)-2-quinolin-3-ylbutanoic acid
CID 118221775
1-cyclopropyl-1-quinolin-3-ylpropan-1-ol
CID 64918922
3-(3,3-dimethylbutyl)quinoline
CID 58808300
1-(4-fluorophenyl)-2-quinolin-3-ylpropan-2-amine
CID 114833902
3-butylsulfanylquinoline
CID 118174551
N-ethyl-2-ethylsulfanyl-1-quinolin-3-ylethanamine
CID 65127903
1-quinolin-3-yl-1-thiophen-2-ylethanol
CID 55163309

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline?
The IUPAC name of 3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline (CID 167157255) is 3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline.
What is the SMILES notation for 3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline?
The canonical SMILES for 3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline is CCSCCC(C)(C)c1cnc2ccccc2c1.
What is the InChIKey of 3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline?
The InChIKey is SZASLILWXBCIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-4-18-10-9-16(2,3)14-11-13-7-5-6-8-15(13)17-12-14/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline?
3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline has a molecular weight of 259.42 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfanyl-2-methylbutan-2-yl)quinoline is sourced from PubChem (CID 167157255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).