(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one

C14H12Br2OS — CID 7036020

IUPAC(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
SMILESCc1ccc(C(=O)[C@H](Br)[C@@H](Br)c2cccs2)cc1
InChIInChI=1S/C14H12Br2OS/c1-9-4-6-10(7-5-9)14(17)13(16)12(15)11-3-2-8-18-11/h2-8,12-13H,1H3/t12-,13+/m0/s1
InChIKeyLUGALHNKMNXIMA-QWHCGFSZSA-N
MW388.12 g/mol
LogP5.14
Rot. Bonds4

About (2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one

(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one (PubChem CID 7036020) has the molecular formula C14H12Br2OS and a molecular weight of 388.12 g/mol. Its IUPAC name is (2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
PubChem CID7036020
Molecular FormulaC14H12Br2OS
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
SMILESCc1ccc(C(=O)[C@H](Br)[C@@H](Br)c2cccs2)cc1
InChIInChI=1S/C14H12Br2OS/c1-9-4-6-10(7-5-9)14(17)13(16)12(15)11-3-2-8-18-11/h2-8,12-13H,1H3/t12-,13+/m0/s1
InChIKeyLUGALHNKMNXIMA-QWHCGFSZSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.12
LogP ≤ 55.14
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

(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
3,4-dibromo-1,1,1-trifluoro-4-thiophen-2-ylbutan-2-one
CID 24756305
2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 177491545
2,3-dibromo-1-(4-methylphenyl)-3-(5-nitrofuran-2-yl)propan-1-one
CID 90904073
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
2,3-dibromo-1-(4-methylphenyl)propan-1-one
CID 130938637
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
1-(4-methylphenyl)-3-thiophen-2-ylprop-2-yn-1-one
CID 18175426
4-methyl-N-[2-(1-thiophen-2-ylethylamino)ethyl]benzamide
CID 60966154
N-[(1S)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]-4-methylbenzamide
CID 35180599
CID 70455298
CID 70455298

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of (2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one (CID 7036020) is (2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for (2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for (2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one is Cc1ccc(C(=O)[C@H](Br)[C@@H](Br)c2cccs2)cc1.
What is the InChIKey of (2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
The InChIKey is LUGALHNKMNXIMA-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H12Br2OS/c1-9-4-6-10(7-5-9)14(17)13(16)12(15)11-3-2-8-18-11/h2-8,12-13H,1H3/t12-,13+/m0/s1.
What are the key properties of (2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one?
(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one has a molecular weight of 388.12 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 7036020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).