[(1,1-dioxothiolan-3-yl)amino]azanium chloride

C4H11ClN2O2S — CID 2736526

IUPAC[(1,1-dioxothiolan-3-yl)amino]azanium chloride
SMILES[Cl-].[NH3+]NC1CCS(=O)(=O)C1
InChIInChI=1S/C4H10N2O2S.ClH/c5-6-4-1-2-9(7,8)3-4;/h4,6H,1-3,5H2;1H
InChIKeyJJAQVUUCQRGKIM-UHFFFAOYSA-N
MW186.66 g/mol
LogP-5.08
Rot. Bonds1

About [(1,1-dioxothiolan-3-yl)amino]azanium chloride

[(1,1-dioxothiolan-3-yl)amino]azanium chloride (PubChem CID 2736526) has the molecular formula C4H11ClN2O2S and a molecular weight of 186.66 g/mol. Its IUPAC name is [(1,1-dioxothiolan-3-yl)amino]azanium chloride.

Molecular Properties

Compound Name[(1,1-dioxothiolan-3-yl)amino]azanium chloride
PubChem CID2736526
Molecular FormulaC4H11ClN2O2S
Molecular Weight186.66 g/mol
Exact Mass186.02
IUPAC Name[(1,1-dioxothiolan-3-yl)amino]azanium chloride
SMILES[Cl-].[NH3+]NC1CCS(=O)(=O)C1
InChIInChI=1S/C4H10N2O2S.ClH/c5-6-4-1-2-9(7,8)3-4;/h4,6H,1-3,5H2;1H
InChIKeyJJAQVUUCQRGKIM-UHFFFAOYSA-N
XLogP-5.08
TPSA73.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 5-5.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1,1-dioxothiolan-3-yl)amino]azanium chloride?
The IUPAC name of [(1,1-dioxothiolan-3-yl)amino]azanium chloride (CID 2736526) is [(1,1-dioxothiolan-3-yl)amino]azanium chloride.
What is the SMILES notation for [(1,1-dioxothiolan-3-yl)amino]azanium chloride?
The canonical SMILES for [(1,1-dioxothiolan-3-yl)amino]azanium chloride is [Cl-].[NH3+]NC1CCS(=O)(=O)C1.
What is the InChIKey of [(1,1-dioxothiolan-3-yl)amino]azanium chloride?
The InChIKey is JJAQVUUCQRGKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2S.ClH/c5-6-4-1-2-9(7,8)3-4;/h4,6H,1-3,5H2;1H.
What are the key properties of [(1,1-dioxothiolan-3-yl)amino]azanium chloride?
[(1,1-dioxothiolan-3-yl)amino]azanium chloride has a molecular weight of 186.66 g/mol, XLogP of -5.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1-dioxothiolan-3-yl)amino]azanium chloride is sourced from PubChem (CID 2736526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).