1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C16H16N2O2S — CID 2341018

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])N1CCCc2ccccc21
InChIInChI=1S/C16H16N2O2S/c19-15(12-21-16-9-3-4-11-18(16)20)17-10-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-9,11H,5,7,10,12H2
InChIKeyZAGCOGQHZQEXBU-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.39
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2341018) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2341018
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])N1CCCc2ccccc21
InChIInChI=1S/C16H16N2O2S/c19-15(12-21-16-9-3-4-11-18(16)20)17-10-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-9,11H,5,7,10,12H2
InChIKeyZAGCOGQHZQEXBU-UHFFFAOYSA-N
XLogP2.39
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2341018) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is ZAGCOGQHZQEXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-15(12-21-16-9-3-4-11-18(16)20)17-10-5-7-13-6-1-2-8-14(13)17/h1-4,6,8-9,11H,5,7,10,12H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 300.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2341018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).