[amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride

C6H13ClN2O2S — CID 10822458

IUPAC[amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride
SMILESC[N+](C)=C(N)SCCC(=O)O.[Cl-]
InChIInChI=1S/C6H12N2O2S.ClH/c1-8(2)6(7)11-4-3-5(9)10;/h7H,3-4H2,1-2H3,(H,9,10);1H
InChIKeyNTWISAXZGWQFTG-UHFFFAOYSA-N
MW212.70 g/mol
LogP-3.21
Rot. Bonds3

About [amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride

[amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride (PubChem CID 10822458) has the molecular formula C6H13ClN2O2S and a molecular weight of 212.70 g/mol. Its IUPAC name is [amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride
PubChem CID10822458
Molecular FormulaC6H13ClN2O2S
Molecular Weight212.70 g/mol
Exact Mass212.04
IUPAC Name[amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride
SMILESC[N+](C)=C(N)SCCC(=O)O.[Cl-]
InChIInChI=1S/C6H12N2O2S.ClH/c1-8(2)6(7)11-4-3-5(9)10;/h7H,3-4H2,1-2H3,(H,9,10);1H
InChIKeyNTWISAXZGWQFTG-UHFFFAOYSA-N
XLogP-3.21
TPSA66.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 5-3.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride?
The IUPAC name of [amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride (CID 10822458) is [amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride.
What is the SMILES notation for [amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride?
The canonical SMILES for [amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride is C[N+](C)=C(N)SCCC(=O)O.[Cl-].
What is the InChIKey of [amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride?
The InChIKey is NTWISAXZGWQFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S.ClH/c1-8(2)6(7)11-4-3-5(9)10;/h7H,3-4H2,1-2H3,(H,9,10);1H.
What are the key properties of [amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride?
[amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride has a molecular weight of 212.70 g/mol, XLogP of -3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(2-carboxyethylsulfanyl)methylidene]-dimethylazanium chloride is sourced from PubChem (CID 10822458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).