(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one

C17H16Br2O — CID 100994728

IUPAC(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@H](Br)[C@@H](Br)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16Br2O/c1-11-3-7-13(8-4-11)15(18)16(19)17(20)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyWPUHTXUFRHFWBF-JKSUJKDBSA-N
MW396.12 g/mol
LogP5.39
Rot. Bonds4

About (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one

(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one (PubChem CID 100994728) has the molecular formula C17H16Br2O and a molecular weight of 396.12 g/mol. Its IUPAC name is (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
PubChem CID100994728
Molecular FormulaC17H16Br2O
Molecular Weight396.12 g/mol
Exact Mass393.96
IUPAC Name(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@H](Br)[C@@H](Br)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16Br2O/c1-11-3-7-13(8-4-11)15(18)16(19)17(20)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyWPUHTXUFRHFWBF-JKSUJKDBSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.12
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)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

2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 177491545
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
4-[(1R,2S)-1,2-dibromo-3-(4-cyanophenyl)-3-oxopropyl]benzonitrile
CID 124565560
(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 7036020
(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 164684967
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
1-(4-bromophenyl)-2-chloro-2-(4-methylphenyl)ethanone
CID 21408735
2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one
CID 90904073
2,3-dibromo-1-(4-methylphenyl)propan-1-one
CID 130938637
2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 3903581
CID 70455298
CID 70455298

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one?
The IUPAC name of (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one (CID 100994728) is (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one?
The canonical SMILES for (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)[C@H](Br)[C@@H](Br)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one?
The InChIKey is WPUHTXUFRHFWBF-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H16Br2O/c1-11-3-7-13(8-4-11)15(18)16(19)17(20)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3/t15-,16+/m0/s1.
What are the key properties of (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one?
(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one has a molecular weight of 396.12 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one is sourced from PubChem (CID 100994728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).