[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride

C8H17ClN2O2S — CID 141111902

IUPAC[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride
SMILESCN(C)C=C(C=[N+](C)C)S(C)(=O)=O.[Cl-]
InChIInChI=1S/C8H17N2O2S.ClH/c1-9(2)6-8(7-10(3)4)13(5,11)12;/h6-7H,1-5H3;1H/q+1;/p-1
InChIKeyIBFYKDIPCZMYTQ-UHFFFAOYSA-M
MW240.76 g/mol
LogP-3.22
Rot. Bonds3

About [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride

[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride (PubChem CID 141111902) has the molecular formula C8H17ClN2O2S and a molecular weight of 240.76 g/mol. Its IUPAC name is [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride
PubChem CID141111902
Molecular FormulaC8H17ClN2O2S
Molecular Weight240.76 g/mol
Exact Mass240.07
IUPAC Name[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride
SMILESCN(C)C=C(C=[N+](C)C)S(C)(=O)=O.[Cl-]
InChIInChI=1S/C8H17N2O2S.ClH/c1-9(2)6-8(7-10(3)4)13(5,11)12;/h6-7H,1-5H3;1H/q+1;/p-1
InChIKeyIBFYKDIPCZMYTQ-UHFFFAOYSA-M
XLogP-3.22
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 5-3.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(Z)-3-(dimethylamino)-2-methylsulfanylprop-2-enylidene]-dimethylazanium perchlorate
CID 13262639
[(Z)-3-(dimethylamino)-2-(trifluoromethylsulfonyl)prop-2-enylidene]-dimethylazanium
CID 165652992
[(Z)-2-(difluoromethylsulfonyl)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
CID 167720960
[3-(Dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium
CID 87667599
(Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium chloride
CID 142775136
(Z)-(dimethylamino)methyl-methyl-(2-methylsulfonylprop-2-enylidene)azanium
CID 142775137
[3-(Dimethylamino)-2-methanesulfonylprop-2-en-1-ylidene]dimethylazanium perchlorate
CID 146155157
[(Z)-3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium
CID 146155158
[(2Z)-3-(dimethylamino)-2-methanesulfonylprop-2-en-1-ylidene]dimethylazanium, hexafluoro-lambda5-phosphanuide
CID 165464034
[(Z)-3-(dimethylamino)-2-ethylsulfonylprop-2-enylidene]-dimethylazanium
CID 165739603
[(Z)-3-(dimethylamino)-2-propan-2-ylsulfonylprop-2-enylidene]-dimethylazanium
CID 165750460

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride?
The IUPAC name of [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride (CID 141111902) is [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride.
What is the SMILES notation for [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride?
The canonical SMILES for [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride is CN(C)C=C(C=[N+](C)C)S(C)(=O)=O.[Cl-].
What is the InChIKey of [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride?
The InChIKey is IBFYKDIPCZMYTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2O2S.ClH/c1-9(2)6-8(7-10(3)4)13(5,11)12;/h6-7H,1-5H3;1H/q+1;/p-1.
What are the key properties of [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride?
[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride has a molecular weight of 240.76 g/mol, XLogP of -3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium chloride is sourced from PubChem (CID 141111902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).