pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one

C18H22N2O2S — CID 88752389

IUPACpyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCS)ccc2N1.c1ccncc1
InChIInChI=1S/C13H17NO2S.C5H5N/c15-13-6-3-10-9-11(4-5-12(10)14-13)16-7-1-2-8-17;1-2-4-6-5-3-1/h4-5,9,17H,1-3,6-8H2,(H,14,15);1-5H
InChIKeyQPOQSLRXQWYKME-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.74
Rot. Bonds5

About pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one

pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 88752389) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Namepyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
PubChem CID88752389
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Namepyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCS)ccc2N1.c1ccncc1
InChIInChI=1S/C13H17NO2S.C5H5N/c15-13-6-3-10-9-11(4-5-12(10)14-13)16-7-1-2-8-17;1-2-4-6-5-3-1/h4-5,9,17H,1-3,6-8H2,(H,14,15);1-5H
InChIKeyQPOQSLRXQWYKME-UHFFFAOYSA-N
XLogP3.74
TPSA51.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

anisole;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88692964
1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753256
6-(4-pyridin-4-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20540127
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
6-(4-pyridin-2-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20539996
6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 13138341
6-[4-(1H-1,2,4-triazol-5-ylsulfonyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20539985
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
6-[2-(2-phenylimidazol-1-yl)ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 163397351
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
6-[4-(3,4-dichlorophenyl)sulfinylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 22901614

Frequently Asked Questions

What is the IUPAC name of pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one (CID 88752389) is pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCS)ccc2N1.c1ccncc1.
What is the InChIKey of pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QPOQSLRXQWYKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S.C5H5N/c15-13-6-3-10-9-11(4-5-12(10)14-13)16-7-1-2-8-17;1-2-4-6-5-3-1/h4-5,9,17H,1-3,6-8H2,(H,14,15);1-5H.
What are the key properties of pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 330.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 88752389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).