1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one

C9H9BrFNOS — CID 70476095

IUPAC1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1cc(N)c(F)cc1Br
InChIInChI=1S/C9H9BrFNOS/c1-5(13)4-14-9-3-8(12)7(11)2-6(9)10/h2-3H,4,12H2,1H3
InChIKeyPSFQJKGIXCOQAW-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.85
Rot. Bonds3

About 1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one

1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one (PubChem CID 70476095) has the molecular formula C9H9BrFNOS and a molecular weight of 278.15 g/mol. Its IUPAC name is 1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one
PubChem CID70476095
Molecular FormulaC9H9BrFNOS
Molecular Weight278.15 g/mol
Exact Mass276.96
IUPAC Name1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one
SMILESCC(=O)CSc1cc(N)c(F)cc1Br
InChIInChI=1S/C9H9BrFNOS/c1-5(13)4-14-9-3-8(12)7(11)2-6(9)10/h2-3H,4,12H2,1H3
InChIKeyPSFQJKGIXCOQAW-UHFFFAOYSA-N
XLogP2.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.85
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-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one (CID 70476095) is 1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one is CC(=O)CSc1cc(N)c(F)cc1Br.
What is the InChIKey of 1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is PSFQJKGIXCOQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNOS/c1-5(13)4-14-9-3-8(12)7(11)2-6(9)10/h2-3H,4,12H2,1H3.
What are the key properties of 1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one?
1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 278.15 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 70476095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).