2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone

C14H13BFNO2S — CID 59084356

IUPAC2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone
SMILES[2H]B([3H])CSOC(C(=O)c1ccc(F)cc1)c1ccncc1
InChIInChI=1S/C14H13BFNO2S/c15-9-20-19-14(11-5-7-17-8-6-11)13(18)10-1-3-12(16)4-2-10/h1-8,14H,9,15H2/i15TD
InChIKeyLIBGOTDINGNUBT-IAIURANQSA-N
MW292.15 g/mol
LogP2.40
Rot. Bonds7

About 2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone

2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone (PubChem CID 59084356) has the molecular formula C14H13BFNO2S and a molecular weight of 292.15 g/mol. Its IUPAC name is 2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone
PubChem CID59084356
Molecular FormulaC14H13BFNO2S
Molecular Weight292.15 g/mol
Exact Mass292.09
IUPAC Name2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone
SMILES[2H]B([3H])CSOC(C(=O)c1ccc(F)cc1)c1ccncc1
InChIInChI=1S/C14H13BFNO2S/c15-9-20-19-14(11-5-7-17-8-6-11)13(18)10-1-3-12(16)4-2-10/h1-8,14H,9,15H2/i15TD
InChIKeyLIBGOTDINGNUBT-IAIURANQSA-N
XLogP2.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-pyridin-4-ylpentane-1,4-dione
CID 59932568
O-[1-(4-fluorophenyl)-2-oxo-2-pyridin-4-ylethyl] 4-methylbenzenecarbothioate
CID 54029238
tert-butyl-[tert-butyl(dimethyl)silyl]oxy-dimethylsilane;1-(4-fluorophenyl)-2-hydroxy-2-pyridin-4-ylethanone
CID 68881555
4-[4-(azidomethylsulfanyl)phenyl]-1-(4-fluorophenyl)-2-pyridin-4-ylbutane-1,4-dione
CID 139824759
1-(4-fluorophenyl)-2-pyridin-4-ylethanol
CID 62553094
1-(4-fluorophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 62051227
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 97237255
2-[ethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 43794816
2-amino-1-(4-fluorophenyl)-3-methoxypropan-1-one
CID 116594008
1-(4-fluorophenyl)-3-pyridin-4-ylpropan-2-one
CID 62551750
2-diethoxyphosphinothioylsulfanyl-1-(4-fluorophenyl)propan-1-one
CID 102057552
pyridin-4-ylmethyl (3R)-2-(4-fluorophenyl)-3-hydroxypentanoate
CID 155039983

Frequently Asked Questions

What is the IUPAC name of 2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone?
The IUPAC name of 2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone (CID 59084356) is 2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone.
What is the SMILES notation for 2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone?
The canonical SMILES for 2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone is [2H]B([3H])CSOC(C(=O)c1ccc(F)cc1)c1ccncc1.
What is the InChIKey of 2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone?
The InChIKey is LIBGOTDINGNUBT-IAIURANQSA-N. The full InChI is InChI=1S/C14H13BFNO2S/c15-9-20-19-14(11-5-7-17-8-6-11)13(18)10-1-3-12(16)4-2-10/h1-8,14H,9,15H2/i15TD.
What are the key properties of 2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone?
2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone has a molecular weight of 292.15 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[deuterio(tritio)boranyl]methylsulfanyloxy]-1-(4-fluorophenyl)-2-pyridin-4-ylethanone is sourced from PubChem (CID 59084356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).