1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one

C27H22FNOS — CID 58139134

IUPAC1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one
SMILESO=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccc(F)cn1
InChIInChI=1S/C27H22FNOS/c28-24-16-17-25(29-19-24)18-26(30)20-31-27(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17,19H,18,20H2
InChIKeyKVRAKDCNJDVEGL-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.06
Rot. Bonds8

About 1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one

1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one (PubChem CID 58139134) has the molecular formula C27H22FNOS and a molecular weight of 427.54 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one
PubChem CID58139134
Molecular FormulaC27H22FNOS
Molecular Weight427.54 g/mol
Exact Mass427.14
IUPAC Name1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one
SMILESO=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccc(F)cn1
InChIInChI=1S/C27H22FNOS/c28-24-16-17-25(29-19-24)18-26(30)20-31-27(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17,19H,18,20H2
InChIKeyKVRAKDCNJDVEGL-UHFFFAOYSA-N
XLogP6.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one (CID 58139134) is 1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one is O=C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccc(F)cn1.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one?
The InChIKey is KVRAKDCNJDVEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNOS/c28-24-16-17-25(29-19-24)18-26(30)20-31-27(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17,19H,18,20H2.
What are the key properties of 1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one?
1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one has a molecular weight of 427.54 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)-3-tritylsulfanylpropan-2-one is sourced from PubChem (CID 58139134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).