[2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium

C12H18NOS+ — CID 20792439

IUPAC[2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium
SMILESCN(C)c1cccc(C(=O)C[S+](C)C)c1
InChIInChI=1S/C12H18NOS/c1-13(2)11-7-5-6-10(8-11)12(14)9-15(3)4/h5-8H,9H2,1-4H3/q+1
InChIKeyDPGRKSLPEDXXSO-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.81
Rot. Bonds4

About [2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium

[2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium (PubChem CID 20792439) has the molecular formula C12H18NOS+ and a molecular weight of 224.35 g/mol. Its IUPAC name is [2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium.

Molecular Properties

Compound Name[2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium
PubChem CID20792439
Molecular FormulaC12H18NOS+
Molecular Weight224.35 g/mol
Exact Mass224.11
IUPAC Name[2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium
SMILESCN(C)c1cccc(C(=O)C[S+](C)C)c1
InChIInChI=1S/C12H18NOS/c1-13(2)11-7-5-6-10(8-11)12(14)9-15(3)4/h5-8H,9H2,1-4H3/q+1
InChIKeyDPGRKSLPEDXXSO-UHFFFAOYSA-N
XLogP1.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.81
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

1-[3-(dimethylamino)phenyl]propan-1-one;hydrochloride
CID 18686743
1-[3-(dimethylamino)phenyl]butan-1-one
CID 67236885
[2-[4-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium bromide
CID 87971438
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
ethyl 5-[3-(dimethylamino)phenyl]-5-oxopentanoate
CID 24727630
2-(4-bromophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105078998
1-[3-(dimethylamino)phenyl]-4-phenylbutan-1-one
CID 105093194
3-(dimethylamino)benzoic acid;1H-pyrrole
CID 174771753
2-(2,4-difluorophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105085149
2-(2-bromo-3-fluorophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105121347
1-[3-(dimethylamino)phenyl]prop-2-en-1-one
CID 19375664
phenacyl 3-(dimethylamino)benzoate
CID 624872

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium?
The IUPAC name of [2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium (CID 20792439) is [2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium.
What is the SMILES notation for [2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium?
The canonical SMILES for [2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium is CN(C)c1cccc(C(=O)C[S+](C)C)c1.
What is the InChIKey of [2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium?
The InChIKey is DPGRKSLPEDXXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NOS/c1-13(2)11-7-5-6-10(8-11)12(14)9-15(3)4/h5-8H,9H2,1-4H3/q+1.
What are the key properties of [2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium?
[2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium has a molecular weight of 224.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)phenyl]-2-oxoethyl]-dimethylsulfanium is sourced from PubChem (CID 20792439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).