2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one

C17H17BrOS — CID 63407823

IUPAC2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2cccc(Br)c2)cc1C
InChIInChI=1S/C17H17BrOS/c1-11-7-8-14(9-12(11)2)17(19)13(3)20-16-6-4-5-15(18)10-16/h4-10,13H,1-3H3
InChIKeyKUPQFHUTPZLYSE-UHFFFAOYSA-N
MW349.29 g/mol
LogP5.43
Rot. Bonds4

About 2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one

2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 63407823) has the molecular formula C17H17BrOS and a molecular weight of 349.29 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID63407823
Molecular FormulaC17H17BrOS
Molecular Weight349.29 g/mol
Exact Mass348.02
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(C)Sc2cccc(Br)c2)cc1C
InChIInChI=1S/C17H17BrOS/c1-11-7-8-14(9-12(11)2)17(19)13(3)20-16-6-4-5-15(18)10-16/h4-10,13H,1-3H3
InChIKeyKUPQFHUTPZLYSE-UHFFFAOYSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.29
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 60603523
2-(3-bromophenyl)sulfanylpropanehydrazide
CID 63579968
2-(3,4-dimethylphenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 43413679
1-(3,4-dimethylphenyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-one
CID 107781187
(2S)-1-(3,4-dimethylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 2087651
3-(3-bromophenyl)sulfanyl-2-methylbutanoic acid
CID 79391052
1-(3,4-dimethylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 104599588
(2R)-1-(3,4-dimethylphenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropan-1-one
CID 27139260
2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 62803899
(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 2080407
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 43218388

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one (CID 63407823) is 2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)C(C)Sc2cccc(Br)c2)cc1C.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is KUPQFHUTPZLYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrOS/c1-11-7-8-14(9-12(11)2)17(19)13(3)20-16-6-4-5-15(18)10-16/h4-10,13H,1-3H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one?
2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 349.29 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 63407823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).