6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one

C14H18N2O2S — CID 173420924

IUPAC6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESCSN=CCCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C14H18N2O2S/c1-19-15-8-2-3-9-18-12-5-6-13-11(10-12)4-7-14(17)16-13/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyBJIQKYYDXZMWBZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.08
Rot. Bonds6

About 6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one

6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 173420924) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one
PubChem CID173420924
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one
SMILESCSN=CCCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C14H18N2O2S/c1-19-15-8-2-3-9-18-12-5-6-13-11(10-12)4-7-14(17)16-13/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,17)
InChIKeyBJIQKYYDXZMWBZ-UHFFFAOYSA-N
XLogP3.08
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 88706414
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 88692836
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
4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butanal
CID 56851120
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
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
quinoline;6-(4-sulfinylbutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 88753668
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892
6-(3-piperazin-1-ylpropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 13054218

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one (CID 173420924) is 6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one is CSN=CCCCOc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is BJIQKYYDXZMWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-19-15-8-2-3-9-18-12-5-6-13-11(10-12)4-7-14(17)16-13/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,17).
What are the key properties of 6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one?
6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 278.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 173420924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).