[2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride

C6H13ClN2O2S — CID 10584678

IUPAC[2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride
SMILESCN/C(=[NH+]\C)SCCC(=O)O.[Cl-]
InChIInChI=1S/C6H12N2O2S.ClH/c1-7-6(8-2)11-4-3-5(9)10;/h3-4H2,1-2H3,(H,7,8)(H,9,10);1H
InChIKeyQSGQMMJFUXJGBY-UHFFFAOYSA-N
MW212.70 g/mol
LogP-4.52
Rot. Bonds3

About [2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride

[2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride (PubChem CID 10584678) has the molecular formula C6H13ClN2O2S and a molecular weight of 212.70 g/mol. Its IUPAC name is [2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride.

Molecular Properties

Compound Name[2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride
PubChem CID10584678
Molecular FormulaC6H13ClN2O2S
Molecular Weight212.70 g/mol
Exact Mass212.04
IUPAC Name[2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride
SMILESCN/C(=[NH+]\C)SCCC(=O)O.[Cl-]
InChIInChI=1S/C6H12N2O2S.ClH/c1-7-6(8-2)11-4-3-5(9)10;/h3-4H2,1-2H3,(H,7,8)(H,9,10);1H
InChIKeyQSGQMMJFUXJGBY-UHFFFAOYSA-N
XLogP-4.52
TPSA63.30 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 5-4.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride?
The IUPAC name of [2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride (CID 10584678) is [2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride.
What is the SMILES notation for [2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride?
The canonical SMILES for [2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride is CN/C(=[NH+]\C)SCCC(=O)O.[Cl-].
What is the InChIKey of [2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride?
The InChIKey is QSGQMMJFUXJGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S.ClH/c1-7-6(8-2)11-4-3-5(9)10;/h3-4H2,1-2H3,(H,7,8)(H,9,10);1H.
What are the key properties of [2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride?
[2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride has a molecular weight of 212.70 g/mol, XLogP of -4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxyethylsulfanyl(methylamino)methylidene]-methylazanium chloride is sourced from PubChem (CID 10584678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).