2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone

C9H9BrOS — CID 57052868

IUPAC2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone
SMILESO=C(CBr)c1ccc(CS)cc1
InChIInChI=1S/C9H9BrOS/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,12H,5-6H2
InChIKeyBAUFJRHHPJQOQX-UHFFFAOYSA-N
MW245.14 g/mol
LogP2.69
Rot. Bonds3

About 2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone

2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone (PubChem CID 57052868) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone
PubChem CID57052868
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone
SMILESO=C(CBr)c1ccc(CS)cc1
InChIInChI=1S/C9H9BrOS/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,12H,5-6H2
InChIKeyBAUFJRHHPJQOQX-UHFFFAOYSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 52.69
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'}

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Related Compounds

4-(2-bromoacetyl)benzoic acid
CID 2756836
sodium 2-bromo-1-(4-hydroxyphenyl)ethanone
CID 22027058
4-(2-bromoacetyl)benzoyl chloride
CID 57372356
2-bromo-1-[4-(8-hydroxyoctyl)phenyl]ethanone
CID 86722515
[4-(2-bromoacetyl)phenyl]methoxy thiohypobromite
CID 90191360
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
(2S)-2-amino-3-[4-(2-bromoacetyl)phenyl]propanoic acid
CID 57148038
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
(4-chlorophenyl)-[4-(sulfanylmethyl)phenyl]methanone
CID 19689380
CID 89115348
CID 89115348
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone (CID 57052868) is 2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone is O=C(CBr)c1ccc(CS)cc1.
What is the InChIKey of 2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone?
The InChIKey is BAUFJRHHPJQOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c10-5-9(11)8-3-1-7(6-12)2-4-8/h1-4,12H,5-6H2.
What are the key properties of 2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone?
2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone has a molecular weight of 245.14 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(sulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 57052868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).