1-(2-bromo-6-sulfanylphenyl)propan-1-one

C9H9BrOS — CID 118830121

IUPAC1-(2-bromo-6-sulfanylphenyl)propan-1-one
SMILESCCC(=O)c1c(S)cccc1Br
InChIInChI=1S/C9H9BrOS/c1-2-7(11)9-6(10)4-3-5-8(9)12/h3-5,12H,2H2,1H3
InChIKeyAGHHCWMLJGVYGQ-UHFFFAOYSA-N
MW245.14 g/mol
LogP3.33
Rot. Bonds2

About 1-(2-bromo-6-sulfanylphenyl)propan-1-one

1-(2-bromo-6-sulfanylphenyl)propan-1-one (PubChem CID 118830121) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 1-(2-bromo-6-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-bromo-6-sulfanylphenyl)propan-1-one
PubChem CID118830121
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name1-(2-bromo-6-sulfanylphenyl)propan-1-one
SMILESCCC(=O)c1c(S)cccc1Br
InChIInChI=1S/C9H9BrOS/c1-2-7(11)9-6(10)4-3-5-8(9)12/h3-5,12H,2H2,1H3
InChIKeyAGHHCWMLJGVYGQ-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-6-sulfanylphenyl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-methyl-6-sulfanylphenyl)propan-1-one
CID 130776654
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
1-(2-methyl-3-sulfanylphenyl)propan-1-one
CID 131052001
1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one
CID 130780344
1-(2-bromo-6-hydroxyphenyl)ethanone
CID 53407096
N-(2,6-dibromophenyl)propanamide
CID 103863189
2-(2-bromo-6-propanoylphenyl)-2-hydroxyacetic acid
CID 135741057
ethane;1-(2-fluoro-6-hydroxyphenyl)propan-1-one
CID 161428232
1-(2-bromo-6-methylphenyl)-2-chloroethanone
CID 130742601
2-bromo-1-[2-bromo-6-(fluoromethyl)phenyl]propan-1-one
CID 131092221
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
3-bromo-2-ethoxybenzenethiol
CID 91874337

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-sulfanylphenyl)propan-1-one?
The IUPAC name of 1-(2-bromo-6-sulfanylphenyl)propan-1-one (CID 118830121) is 1-(2-bromo-6-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 1-(2-bromo-6-sulfanylphenyl)propan-1-one?
The canonical SMILES for 1-(2-bromo-6-sulfanylphenyl)propan-1-one is CCC(=O)c1c(S)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-sulfanylphenyl)propan-1-one?
The InChIKey is AGHHCWMLJGVYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-2-7(11)9-6(10)4-3-5-8(9)12/h3-5,12H,2H2,1H3.
What are the key properties of 1-(2-bromo-6-sulfanylphenyl)propan-1-one?
1-(2-bromo-6-sulfanylphenyl)propan-1-one has a molecular weight of 245.14 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 118830121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).