1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one

C19H21NO3S — CID 70607968

IUPAC1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2ccccc2N1OCCCC[S@](=O)c1ccccc1
InChIInChI=1S/C19H21NO3S/c21-19-13-12-16-8-4-5-11-18(16)20(19)23-14-6-7-15-24(22)17-9-2-1-3-10-17/h1-5,8-11H,6-7,12-15H2/t24-/m0/s1
InChIKeyQLLTWMLSWBIMLK-DEOSSOPVSA-N
MW343.45 g/mol
LogP3.49
Rot. Bonds7

About 1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one

1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one (PubChem CID 70607968) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one
PubChem CID70607968
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one
SMILESO=C1CCc2ccccc2N1OCCCC[S@](=O)c1ccccc1
InChIInChI=1S/C19H21NO3S/c21-19-13-12-16-8-4-5-11-18(16)20(19)23-14-6-7-15-24(22)17-9-2-1-3-10-17/h1-5,8-11H,6-7,12-15H2/t24-/m0/s1
InChIKeyQLLTWMLSWBIMLK-DEOSSOPVSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one (CID 70607968) is 1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one is O=C1CCc2ccccc2N1OCCCC[S@](=O)c1ccccc1.
What is the InChIKey of 1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one?
The InChIKey is QLLTWMLSWBIMLK-DEOSSOPVSA-N. The full InChI is InChI=1S/C19H21NO3S/c21-19-13-12-16-8-4-5-11-18(16)20(19)23-14-6-7-15-24(22)17-9-2-1-3-10-17/h1-5,8-11H,6-7,12-15H2/t24-/m0/s1.
What are the key properties of 1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one?
1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one has a molecular weight of 343.45 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(S)-phenylsulfinyl]butoxy]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 70607968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).