2-azaniumylethanesulfinate

C2H7NO2S — CID 25244088

IUPAC2-azaniumylethanesulfinate
SMILES[NH3+]CCS(=O)[O-]
InChIInChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
InChIKeyVVIUBCNYACGLLV-UHFFFAOYSA-N
MW109.15 g/mol
LogP-1.89
Rot. Bonds2

About 2-azaniumylethanesulfinate

2-azaniumylethanesulfinate (PubChem CID 25244088) has the molecular formula C2H7NO2S and a molecular weight of 109.15 g/mol. Its IUPAC name is 2-azaniumylethanesulfinate.

Molecular Properties

Compound Name2-azaniumylethanesulfinate
PubChem CID25244088
Molecular FormulaC2H7NO2S
Molecular Weight109.15 g/mol
Exact Mass109.02
IUPAC Name2-azaniumylethanesulfinate
SMILES[NH3+]CCS(=O)[O-]
InChIInChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
InChIKeyVVIUBCNYACGLLV-UHFFFAOYSA-N
XLogP-1.89
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.15
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethanesulfinate?
The IUPAC name of 2-azaniumylethanesulfinate (CID 25244088) is 2-azaniumylethanesulfinate.
What is the SMILES notation for 2-azaniumylethanesulfinate?
The canonical SMILES for 2-azaniumylethanesulfinate is [NH3+]CCS(=O)[O-].
What is the InChIKey of 2-azaniumylethanesulfinate?
The InChIKey is VVIUBCNYACGLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5).
What are the key properties of 2-azaniumylethanesulfinate?
2-azaniumylethanesulfinate has a molecular weight of 109.15 g/mol, XLogP of -1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethanesulfinate is sourced from PubChem (CID 25244088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).