4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one

C15H17NOS — CID 161265475

IUPAC4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one
SMILESCC(C)CCC(=O)c1ccnc2c(S)cccc12
InChIInChI=1S/C15H17NOS/c1-10(2)6-7-13(17)11-8-9-16-15-12(11)4-3-5-14(15)18/h3-5,8-10,18H,6-7H2,1-2H3
InChIKeyVDCUAYUHIDILSC-UHFFFAOYSA-N
MW259.37 g/mol
LogP4.14
Rot. Bonds4

About 4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one

4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one (PubChem CID 161265475) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one
PubChem CID161265475
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one
SMILESCC(C)CCC(=O)c1ccnc2c(S)cccc12
InChIInChI=1S/C15H17NOS/c1-10(2)6-7-13(17)11-8-9-16-15-12(11)4-3-5-14(15)18/h3-5,8-10,18H,6-7H2,1-2H3
InChIKeyVDCUAYUHIDILSC-UHFFFAOYSA-N
XLogP4.14
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-methyl-8-sulfanylquinolin-4-yl)-4-phenylpentan-1-one
CID 161408264
3-pyrrolidin-2-yl-1-(8-sulfanylquinolin-4-yl)propan-1-one
CID 158930235
3-phenyl-1-(8-sulfanylquinolin-5-yl)propan-1-one
CID 157109723
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
5-phenyl-1-(8-sulfanylquinolin-5-yl)pentan-1-one
CID 161319830
8-acetamido-N-(3-methylbutyl)quinoline-4-carboxamide
CID 53149882
N-(2-amino-2-oxoethyl)-4-oxo-4-(8-sulfanylquinolin-5-yl)butanamide
CID 158160980
1-(2-methoxy-3-pyridinyl)-4-methylpentan-1-one
CID 105087086
N-benzyl-N-propan-2-yl-8-sulfanylquinoline-5-carboxamide
CID 159978854
1-(2,3-dimethylphenyl)-4-methylpentan-1-one
CID 62548356
4-methyl-1-quinolin-8-ylhex-5-en-1-one
CID 100969950
4-amino-1-naphthalen-1-ylpentan-1-one
CID 116571827

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one?
The IUPAC name of 4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one (CID 161265475) is 4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one.
What is the SMILES notation for 4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one?
The canonical SMILES for 4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one is CC(C)CCC(=O)c1ccnc2c(S)cccc12.
What is the InChIKey of 4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one?
The InChIKey is VDCUAYUHIDILSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-10(2)6-7-13(17)11-8-9-16-15-12(11)4-3-5-14(15)18/h3-5,8-10,18H,6-7H2,1-2H3.
What are the key properties of 4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one?
4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one has a molecular weight of 259.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(8-sulfanylquinolin-4-yl)pentan-1-one is sourced from PubChem (CID 161265475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).