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

C5H11ClN2O2S — CID 10559894

IUPAC[amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride
SMILESC/[NH+]=C(\N)SCCC(=O)O.[Cl-]
InChIInChI=1S/C5H10N2O2S.ClH/c1-7-5(6)10-3-2-4(8)9;/h2-3H2,1H3,(H2,6,7)(H,8,9);1H
InChIKeyZLHQYPDXXAZLPO-UHFFFAOYSA-N
MW198.67 g/mol
LogP-4.78
Rot. Bonds3

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

[amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride (PubChem CID 10559894) has the molecular formula C5H11ClN2O2S and a molecular weight of 198.67 g/mol. Its IUPAC name is [amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride.

Molecular Properties

Compound Name[amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride
PubChem CID10559894
Molecular FormulaC5H11ClN2O2S
Molecular Weight198.67 g/mol
Exact Mass198.02
IUPAC Name[amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride
SMILESC/[NH+]=C(\N)SCCC(=O)O.[Cl-]
InChIInChI=1S/C5H10N2O2S.ClH/c1-7-5(6)10-3-2-4(8)9;/h2-3H2,1H3,(H2,6,7)(H,8,9);1H
InChIKeyZLHQYPDXXAZLPO-UHFFFAOYSA-N
XLogP-4.78
TPSA77.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 5-4.78
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 [amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride?
The IUPAC name of [amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride (CID 10559894) is [amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride.
What is the SMILES notation for [amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride?
The canonical SMILES for [amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride is C/[NH+]=C(\N)SCCC(=O)O.[Cl-].
What is the InChIKey of [amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride?
The InChIKey is ZLHQYPDXXAZLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S.ClH/c1-7-5(6)10-3-2-4(8)9;/h2-3H2,1H3,(H2,6,7)(H,8,9);1H.
What are the key properties of [amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride?
[amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride has a molecular weight of 198.67 g/mol, XLogP of -4.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(2-carboxyethylsulfanyl)methylidene]-methylazanium chloride is sourced from PubChem (CID 10559894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).