[dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide

C8H17BrN2O2S — CID 134893965

IUPAC[dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide
SMILESCOC(=O)CSC(N(C)C)=[N+](C)C.[Br-]
InChIInChI=1S/C8H17N2O2S.BrH/c1-9(2)8(10(3)4)13-6-7(11)12-5;/h6H2,1-5H3;1H/q+1;/p-1
InChIKeyULCGLLDHYBEUOV-UHFFFAOYSA-M
MW285.21 g/mol
LogP-2.91
Rot. Bonds2

About [dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide

[dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide (PubChem CID 134893965) has the molecular formula C8H17BrN2O2S and a molecular weight of 285.21 g/mol. Its IUPAC name is [dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide.

Molecular Properties

Compound Name[dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide
PubChem CID134893965
Molecular FormulaC8H17BrN2O2S
Molecular Weight285.21 g/mol
Exact Mass284.02
IUPAC Name[dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide
SMILESCOC(=O)CSC(N(C)C)=[N+](C)C.[Br-]
InChIInChI=1S/C8H17N2O2S.BrH/c1-9(2)8(10(3)4)13-6-7(11)12-5;/h6H2,1-5H3;1H/q+1;/p-1
InChIKeyULCGLLDHYBEUOV-UHFFFAOYSA-M
XLogP-2.91
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 5-2.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium
CID 59855519
[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium iodide
CID 87471269
[dimethylamino-(2-methoxy-2-oxo-1-phenylethyl)sulfanylmethylidene]-dimethylazanium bromide
CID 134875659
[dimethylamino(nonylsulfanyl)methylidene]-dimethylazanium
CID 87805883
methyl 5-(dimethylamino)-5-oxopentanoate
CID 11615262
CID 164686019
CID 164686019
[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 159351966
(2-methoxy-2-oxoethyl)phosphanium bromide
CID 44717091
methyl 2-diethoxyphosphorylsulfanylacetate
CID 121232781
methyl 2-[[4-(2-methoxy-2-oxoethyl)sulfanylcarbothioyl-5-[(2-methoxy-2-oxoethyl)sulfanylcarbothioylamino]-1,2,4-triazol-3-yl]carbamothioylsulfanyl]acetate
CID 3002254
methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
CID 10467102
CID 87726616
CID 87726616

Frequently Asked Questions

What is the IUPAC name of [dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide?
The IUPAC name of [dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide (CID 134893965) is [dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide.
What is the SMILES notation for [dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide?
The canonical SMILES for [dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide is COC(=O)CSC(N(C)C)=[N+](C)C.[Br-].
What is the InChIKey of [dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide?
The InChIKey is ULCGLLDHYBEUOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2O2S.BrH/c1-9(2)8(10(3)4)13-6-7(11)12-5;/h6H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide?
[dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide has a molecular weight of 285.21 g/mol, XLogP of -2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino-(2-methoxy-2-oxoethyl)sulfanylmethylidene]-dimethylazanium bromide is sourced from PubChem (CID 134893965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).