(4S)-4-bromo-4-phenylbutan-2-one

C10H11BrO — CID 155045363

IUPAC(4S)-4-bromo-4-phenylbutan-2-one
SMILESCC(=O)C[C@H](Br)c1ccccc1
InChIInChI=1S/C10H11BrO/c1-8(12)7-10(11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1
InChIKeyQGBCOXRWFIOTCJ-JTQLQIEISA-N
MW227.10 g/mol
LogP3.10
Rot. Bonds3

About (4S)-4-bromo-4-phenylbutan-2-one

(4S)-4-bromo-4-phenylbutan-2-one (PubChem CID 155045363) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is (4S)-4-bromo-4-phenylbutan-2-one.

Molecular Properties

Compound Name(4S)-4-bromo-4-phenylbutan-2-one
PubChem CID155045363
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name(4S)-4-bromo-4-phenylbutan-2-one
SMILESCC(=O)C[C@H](Br)c1ccccc1
InChIInChI=1S/C10H11BrO/c1-8(12)7-10(11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1
InChIKeyQGBCOXRWFIOTCJ-JTQLQIEISA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-5-phenylpentan-2-one
CID 70081529
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
1,2,3-triphenylhexane-1,5-dione
CID 538859
1,2-diphenylpentane-1,4-dione
CID 13184730
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
2-oxopropyl 2-bromo-2-phenylacetate
CID 102432807
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307

Frequently Asked Questions

What is the IUPAC name of (4S)-4-bromo-4-phenylbutan-2-one?
The IUPAC name of (4S)-4-bromo-4-phenylbutan-2-one (CID 155045363) is (4S)-4-bromo-4-phenylbutan-2-one.
What is the SMILES notation for (4S)-4-bromo-4-phenylbutan-2-one?
The canonical SMILES for (4S)-4-bromo-4-phenylbutan-2-one is CC(=O)C[C@H](Br)c1ccccc1.
What is the InChIKey of (4S)-4-bromo-4-phenylbutan-2-one?
The InChIKey is QGBCOXRWFIOTCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11BrO/c1-8(12)7-10(11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m0/s1.
What are the key properties of (4S)-4-bromo-4-phenylbutan-2-one?
(4S)-4-bromo-4-phenylbutan-2-one has a molecular weight of 227.10 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-bromo-4-phenylbutan-2-one is sourced from PubChem (CID 155045363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).