1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one

C10H9BrF2OS — CID 134615851

IUPAC1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(C(F)F)c1S
InChIInChI=1S/C10H9BrF2OS/c1-5(14)8(11)6-3-2-4-7(9(6)15)10(12)13/h2-4,8,10,15H,1H3
InChIKeyXPFYLLBJIUKZFC-UHFFFAOYSA-N
MW295.15 g/mol
LogP3.94
Rot. Bonds3

About 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one

1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one (PubChem CID 134615851) has the molecular formula C10H9BrF2OS and a molecular weight of 295.15 g/mol. Its IUPAC name is 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
PubChem CID134615851
Molecular FormulaC10H9BrF2OS
Molecular Weight295.15 g/mol
Exact Mass293.95
IUPAC Name1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(C(F)F)c1S
InChIInChI=1S/C10H9BrF2OS/c1-5(14)8(11)6-3-2-4-7(9(6)15)10(12)13/h2-4,8,10,15H,1H3
InChIKeyXPFYLLBJIUKZFC-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one (CID 134615851) is 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one is CC(=O)C(Br)c1cccc(C(F)F)c1S.
What is the InChIKey of 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one?
The InChIKey is XPFYLLBJIUKZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2OS/c1-5(14)8(11)6-3-2-4-7(9(6)15)10(12)13/h2-4,8,10,15H,1H3.
What are the key properties of 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one?
1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one has a molecular weight of 295.15 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-(difluoromethyl)-2-sulfanylphenyl]propan-2-one is sourced from PubChem (CID 134615851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).