3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one

C21H18FNOS — CID 2901362

IUPAC3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
SMILESNc1ccccc1SC(CC(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H18FNOS/c22-17-12-10-15(11-13-17)19(24)14-21(16-6-2-1-3-7-16)25-20-9-5-4-8-18(20)23/h1-13,21H,14,23H2
InChIKeyGXNWQRSVKCRNPK-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.51
Rot. Bonds6

About 3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one

3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one (PubChem CID 2901362) has the molecular formula C21H18FNOS and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
PubChem CID2901362
Molecular FormulaC21H18FNOS
Molecular Weight351.45 g/mol
Exact Mass351.11
IUPAC Name3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
SMILESNc1ccccc1SC(CC(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H18FNOS/c22-17-12-10-15(11-13-17)19(24)14-21(16-6-2-1-3-7-16)25-20-9-5-4-8-18(20)23/h1-13,21H,14,23H2
InChIKeyGXNWQRSVKCRNPK-UHFFFAOYSA-N
XLogP5.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one (CID 2901362) is 3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one is Nc1ccccc1SC(CC(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one?
The InChIKey is GXNWQRSVKCRNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNOS/c22-17-12-10-15(11-13-17)19(24)14-21(16-6-2-1-3-7-16)25-20-9-5-4-8-18(20)23/h1-13,21H,14,23H2.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one?
3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one has a molecular weight of 351.45 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 2901362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).