6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one

C19H21NO3S — CID 13138341

IUPAC6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCS(=O)c3ccccc3)ccc2N1
InChIInChI=1S/C19H21NO3S/c21-19-11-8-15-14-16(9-10-18(15)20-19)23-12-4-5-13-24(22)17-6-2-1-3-7-17/h1-3,6-7,9-10,14H,4-5,8,11-13H2,(H,20,21)
InChIKeyDVHFRAJZCBPZIP-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.54
Rot. Bonds7

About 6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 13138341) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID13138341
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCS(=O)c3ccccc3)ccc2N1
InChIInChI=1S/C19H21NO3S/c21-19-11-8-15-14-16(9-10-18(15)20-19)23-12-4-5-13-24(22)17-6-2-1-3-7-17/h1-3,6-7,9-10,14H,4-5,8,11-13H2,(H,20,21)
InChIKeyDVHFRAJZCBPZIP-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(3,4-dichlorophenyl)sulfinylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 22901614
6-[3-(benzenesulfinyl)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20540129
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
anisole;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88692964
pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88752389
6-[3-[1-(2-aminophenyl)imidazol-2-yl]sulfinylpropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10669277
6-[2-[(R)-naphthalen-1-ylmethylsulfinyl]ethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 98235067
1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753256
6-(4-pyridin-2-ylsulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20539996
6-(3-piperazin-1-ylpropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 13054218
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
6-[4-(2-methoxyphenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20540046

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 13138341) is 6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCS(=O)c3ccccc3)ccc2N1.
What is the InChIKey of 6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is DVHFRAJZCBPZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-19-11-8-15-14-16(9-10-18(15)20-19)23-12-4-5-13-24(22)17-6-2-1-3-7-17/h1-3,6-7,9-10,14H,4-5,8,11-13H2,(H,20,21).
What are the key properties of 6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 343.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzenesulfinyl)butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 13138341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).