[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium

C13H19N2S+ — CID 13262646

IUPAC[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium
SMILESCN(C)/C=C(\C=[N+](C)C)Sc1ccccc1
InChIInChI=1S/C13H19N2S/c1-14(2)10-13(11-15(3)4)16-12-8-6-5-7-9-12/h5-11H,1-4H3/q+1
InChIKeyMCXOAQYXWDTZHC-UHFFFAOYSA-N
MW235.38 g/mol
LogP2.52
Rot. Bonds4

About [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium

[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium (PubChem CID 13262646) has the molecular formula C13H19N2S+ and a molecular weight of 235.38 g/mol. Its IUPAC name is [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium
PubChem CID13262646
Molecular FormulaC13H19N2S+
Molecular Weight235.38 g/mol
Exact Mass235.13
IUPAC Name[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium
SMILESCN(C)/C=C(\C=[N+](C)C)Sc1ccccc1
InChIInChI=1S/C13H19N2S/c1-14(2)10-13(11-15(3)4)16-12-8-6-5-7-9-12/h5-11H,1-4H3/q+1
InChIKeyMCXOAQYXWDTZHC-UHFFFAOYSA-N
XLogP2.52
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Butene, 1,4-bis(dimethylamino)-2-(phenylthio)-
CID 6434822
[(2Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-en-1-ylidene]dimethylazanium; hexafluoro-lambda5-phosphanuide
CID 165739601
[(Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
CID 88632805
N,N-dimethyl-2-phenylsulfanylprop-2-en-1-amine
CID 10997880
4-phenylthio-2H-imidazol
CID 129648599
[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium perchlorate
CID 134868363
[(Z)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
CID 134868364
Dzdhqogdtcqyih-mdzdmxlpsa-
CID 13097659
Dzdhqogdtcqyih-ktkrtigzsa-
CID 23266469
[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
CID 13262647
[3-(Dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 57022870
[3-(Dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
CID 73179664

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium?
The IUPAC name of [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium (CID 13262646) is [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium.
What is the SMILES notation for [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium?
The canonical SMILES for [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium is CN(C)/C=C(\C=[N+](C)C)Sc1ccccc1.
What is the InChIKey of [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium?
The InChIKey is MCXOAQYXWDTZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2S/c1-14(2)10-13(11-15(3)4)16-12-8-6-5-7-9-12/h5-11H,1-4H3/q+1.
What are the key properties of [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium?
[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium has a molecular weight of 235.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium is sourced from PubChem (CID 13262646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).