2-bromo-1-(2-methylsulfanylphenyl)ethanone

C9H9BrOS — CID 22462171

IUPAC2-bromo-1-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1C(=O)CBr
InChIInChI=1S/C9H9BrOS/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3
InChIKeyAUNZTDLSWWLACK-UHFFFAOYSA-N
MW245.14 g/mol
LogP2.99
Rot. Bonds3

About 2-bromo-1-(2-methylsulfanylphenyl)ethanone

2-bromo-1-(2-methylsulfanylphenyl)ethanone (PubChem CID 22462171) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 2-bromo-1-(2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-methylsulfanylphenyl)ethanone
PubChem CID22462171
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name2-bromo-1-(2-methylsulfanylphenyl)ethanone
SMILESCSc1ccccc1C(=O)CBr
InChIInChI=1S/C9H9BrOS/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3
InChIKeyAUNZTDLSWWLACK-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylbenzoate
CID 6932478
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174
1-(2-methylsulfanylphenyl)-3-phenylpropan-1-one
CID 24725579
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
2-(3,5-dimethylphenyl)-1-(2-methylsulfanylphenyl)ethanone
CID 114963247
1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one
CID 114969898
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702
N'-(2-bromobenzoyl)-2-methylsulfanylbenzohydrazide
CID 4807983
[4-(2-bromoacetyl)-3-methylsulfanylphenyl] acetate
CID 3017666
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
2-bromo-1-[2-(difluoromethyl)phenyl]ethanone
CID 177183939

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(2-methylsulfanylphenyl)ethanone (CID 22462171) is 2-bromo-1-(2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2-methylsulfanylphenyl)ethanone is CSc1ccccc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(2-methylsulfanylphenyl)ethanone?
The InChIKey is AUNZTDLSWWLACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3.
What are the key properties of 2-bromo-1-(2-methylsulfanylphenyl)ethanone?
2-bromo-1-(2-methylsulfanylphenyl)ethanone has a molecular weight of 245.14 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 22462171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).