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

C8H17N2O2S+ — CID 87667599

IUPAC[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium
SMILESCN(C)C=C(C=[N+](C)C)S(C)(=O)=O
InChIInChI=1S/C8H17N2O2S/c1-9(2)6-8(7-10(3)4)13(5,11)12/h6-7H,1-5H3/q+1
InChIKeyTTYOGKXAVFAFSA-UHFFFAOYSA-N
MW205.30 g/mol
LogP-0.22
Rot. Bonds3

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

[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium (PubChem CID 87667599) has the molecular formula C8H17N2O2S+ and a molecular weight of 205.30 g/mol. Its IUPAC name is [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium
PubChem CID87667599
Molecular FormulaC8H17N2O2S+
Molecular Weight205.30 g/mol
Exact Mass205.10
IUPAC Name[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium
SMILESCN(C)C=C(C=[N+](C)C)S(C)(=O)=O
InChIInChI=1S/C8H17N2O2S/c1-9(2)6-8(7-10(3)4)13(5,11)12/h6-7H,1-5H3/q+1
InChIKeyTTYOGKXAVFAFSA-UHFFFAOYSA-N
XLogP-0.22
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 5-0.22
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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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium?
The IUPAC name of [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium (CID 87667599) is [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium.
What is the SMILES notation for [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium?
The canonical SMILES for [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium is CN(C)C=C(C=[N+](C)C)S(C)(=O)=O.
What is the InChIKey of [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium?
The InChIKey is TTYOGKXAVFAFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O2S/c1-9(2)6-8(7-10(3)4)13(5,11)12/h6-7H,1-5H3/q+1.
What are the key properties of [3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium?
[3-(dimethylamino)-2-methylsulfonylprop-2-enylidene]-dimethylazanium has a molecular weight of 205.30 g/mol, XLogP of -0.22, 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 is sourced from PubChem (CID 87667599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).