[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide

C12H18BrNOS — CID 87971438

IUPAC[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide
SMILESCN(C)c1ccc(C(=O)C[S+](C)C)cc1.[Br-]
InChIInChI=1S/C12H18NOS.BrH/c1-13(2)11-7-5-10(6-8-11)12(14)9-15(3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyVBKLCWLKZNXYQS-UHFFFAOYSA-M
MW304.25 g/mol
LogP-1.18
Rot. Bonds4

About [2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide

[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide (PubChem CID 87971438) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is [2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide.

Molecular Properties

Compound Name[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide
PubChem CID87971438
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide
SMILESCN(C)c1ccc(C(=O)C[S+](C)C)cc1.[Br-]
InChIInChI=1S/C12H18NOS.BrH/c1-13(2)11-7-5-10(6-8-11)12(14)9-15(3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyVBKLCWLKZNXYQS-UHFFFAOYSA-M
XLogP-1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[4-(2-dimethylsulfonioacetyl)phenyl]phenyl]-2-oxoethyl]-dimethylsulfanium
CID 3251030
[2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium
CID 20792439
4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid
CID 23090325
1-[4-(dimethylamino)phenyl]-3-[[4-[4-(dimethylamino)phenyl]-4-oxobutan-2-yl]-methylamino]butan-1-one
CID 57211364
dimethyl(phenacyl)sulfanium tetrafluoroborate
CID 2737123
bis[4-(dimethylamino)phenyl]methanone;bis[4-[ethyl(methyl)amino]phenyl]methanone
CID 159995939
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]propan-1-one
CID 58678925
1-[4-(dimethylamino)phenyl]-2-propan-2-ylsulfanylethanone
CID 58668117
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
2-(2,5-difluorophenyl)-1-[4-(dimethylamino)phenyl]ethanone
CID 105082380
1-[4-(dimethylamino)phenyl]-2-(2-methylphenyl)ethanone
CID 105079467

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide?
The IUPAC name of [2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide (CID 87971438) is [2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide.
What is the SMILES notation for [2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide?
The canonical SMILES for [2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide is CN(C)c1ccc(C(=O)C[S+](C)C)cc1.[Br-].
What is the InChIKey of [2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide?
The InChIKey is VBKLCWLKZNXYQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18NOS.BrH/c1-13(2)11-7-5-10(6-8-11)12(14)9-15(3)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide?
[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide has a molecular weight of 304.25 g/mol, XLogP of -1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide is sourced from PubChem (CID 87971438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).