1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one

C15H13F2NOS — CID 57008649

IUPAC1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one
SMILESNc1ccc(C(=O)CCSc2ccc(F)cc2F)cc1
InChIInChI=1S/C15H13F2NOS/c16-11-3-6-15(13(17)9-11)20-8-7-14(19)10-1-4-12(18)5-2-10/h1-6,9H,7-8,18H2
InChIKeyIAOGTIATRRJTNF-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.91
Rot. Bonds5

About 1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one

1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one (PubChem CID 57008649) has the molecular formula C15H13F2NOS and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one
PubChem CID57008649
Molecular FormulaC15H13F2NOS
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one
SMILESNc1ccc(C(=O)CCSc2ccc(F)cc2F)cc1
InChIInChI=1S/C15H13F2NOS/c16-11-3-6-15(13(17)9-11)20-8-7-14(19)10-1-4-12(18)5-2-10/h1-6,9H,7-8,18H2
InChIKeyIAOGTIATRRJTNF-UHFFFAOYSA-N
XLogP3.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.91
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 1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one (CID 57008649) is 1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one is Nc1ccc(C(=O)CCSc2ccc(F)cc2F)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one?
The InChIKey is IAOGTIATRRJTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NOS/c16-11-3-6-15(13(17)9-11)20-8-7-14(19)10-1-4-12(18)5-2-10/h1-6,9H,7-8,18H2.
What are the key properties of 1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one?
1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one has a molecular weight of 293.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(2,4-difluorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 57008649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).