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

C19H21Cl2NO2S — CID 88753256

IUPAC1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESClc1ccc(Cl)cc1.O=C1CCc2cc(OCCCCS)ccc2N1
InChIInChI=1S/C13H17NO2S.C6H4Cl2/c15-13-6-3-10-9-11(4-5-12(10)14-13)16-7-1-2-8-17;7-5-1-2-6(8)4-3-5/h4-5,9,17H,1-3,6-8H2,(H,14,15);1-4H
InChIKeyYCDPGNAKBDERPT-UHFFFAOYSA-N
MW398.36 g/mol
LogP5.65
Rot. Bonds5

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

1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 88753256) has the molecular formula C19H21Cl2NO2S and a molecular weight of 398.36 g/mol. Its IUPAC name is 1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
PubChem CID88753256
Molecular FormulaC19H21Cl2NO2S
Molecular Weight398.36 g/mol
Exact Mass397.07
IUPAC Name1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESClc1ccc(Cl)cc1.O=C1CCc2cc(OCCCCS)ccc2N1
InChIInChI=1S/C13H17NO2S.C6H4Cl2/c15-13-6-3-10-9-11(4-5-12(10)14-13)16-7-1-2-8-17;7-5-1-2-6(8)4-3-5/h4-5,9,17H,1-3,6-8H2,(H,14,15);1-4H
InChIKeyYCDPGNAKBDERPT-UHFFFAOYSA-N
XLogP5.65
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

pyridine;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88752389
anisole;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88692964
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
6-[4-(2,4,5-trichlorophenyl)sulfanylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20539979
6-[4-(3,4-dichlorophenyl)sulfinylbutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 22901614
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8797974
6-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55970935
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
6-[(3-chlorophenyl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 47420565
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

Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one (CID 88753256) is 1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one is Clc1ccc(Cl)cc1.O=C1CCc2cc(OCCCCS)ccc2N1.
What is the InChIKey of 1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is YCDPGNAKBDERPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S.C6H4Cl2/c15-13-6-3-10-9-11(4-5-12(10)14-13)16-7-1-2-8-17;7-5-1-2-6(8)4-3-5/h4-5,9,17H,1-3,6-8H2,(H,14,15);1-4H.
What are the key properties of 1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one?
1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 398.36 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorobenzene;6-(4-sulfanylbutoxy)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 88753256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).