1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C20H15NO2S — CID 2383043

IUPAC1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C20H15NO2S/c22-19(13-24-20-7-3-4-10-21(20)23)16-9-8-15-11-14-5-1-2-6-17(14)18(15)12-16/h1-10,12H,11,13H2
InChIKeyMABHOQGNGDUMHC-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.87
Rot. Bonds4

About 1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2383043) has the molecular formula C20H15NO2S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2383043
Molecular FormulaC20H15NO2S
Molecular Weight333.41 g/mol
Exact Mass333.08
IUPAC Name1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])c1ccc2c(c1)-c1ccccc1C2
InChIInChI=1S/C20H15NO2S/c22-19(13-24-20-7-3-4-10-21(20)23)16-9-8-15-11-14-5-1-2-6-17(14)18(15)12-16/h1-10,12H,11,13H2
InChIKeyMABHOQGNGDUMHC-UHFFFAOYSA-N
XLogP3.87
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.87
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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Related Compounds

1-(9H-fluoren-3-yl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylethanone
CID 7467328
1-(9H-fluoren-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17449969
2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone
CID 2420704
(3S)-3-methyl-5-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]-1,3-dihydroindol-2-one
CID 9288861
1-(9H-fluoren-3-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9108642
1-(9H-fluoren-2-yl)-3-phenylpropane-1,3-dione
CID 132527641
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(9H-fluoren-3-yl)ethanone
CID 7416807
1-(9H-fluoren-3-yl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132820
1-(9H-fluoren-3-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 7225565
1-(9H-fluoren-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126960798
1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432307
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]benzenesulfonamide
CID 23096843

Frequently Asked Questions

What is the IUPAC name of 1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2383043) is 1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])c1ccc2c(c1)-c1ccccc1C2.
What is the InChIKey of 1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is MABHOQGNGDUMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2S/c22-19(13-24-20-7-3-4-10-21(20)23)16-9-8-15-11-14-5-1-2-6-17(14)18(15)12-16/h1-10,12H,11,13H2.
What are the key properties of 1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 333.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-fluoren-3-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2383043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).