1-methylpyrrolidin-1-ium-1-sulfinate

C5H11NO2S — CID 57446193

IUPAC1-methylpyrrolidin-1-ium-1-sulfinate
SMILESC[N+]1(S(=O)[O-])CCCC1
InChIInChI=1S/C5H11NO2S/c1-6(9(7)8)4-2-3-5-6/h2-5H2,1H3
InChIKeyNOBDUAZLEGTRRZ-UHFFFAOYSA-N
MW149.22 g/mol
LogP0.02
Rot. Bonds1

About 1-methylpyrrolidin-1-ium-1-sulfinate

1-methylpyrrolidin-1-ium-1-sulfinate (PubChem CID 57446193) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is 1-methylpyrrolidin-1-ium-1-sulfinate.

Molecular Properties

Compound Name1-methylpyrrolidin-1-ium-1-sulfinate
PubChem CID57446193
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Name1-methylpyrrolidin-1-ium-1-sulfinate
SMILESC[N+]1(S(=O)[O-])CCCC1
InChIInChI=1S/C5H11NO2S/c1-6(9(7)8)4-2-3-5-6/h2-5H2,1H3
InChIKeyNOBDUAZLEGTRRZ-UHFFFAOYSA-N
XLogP0.02
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidin-1-ium-1-sulfinate?
The IUPAC name of 1-methylpyrrolidin-1-ium-1-sulfinate (CID 57446193) is 1-methylpyrrolidin-1-ium-1-sulfinate.
What is the SMILES notation for 1-methylpyrrolidin-1-ium-1-sulfinate?
The canonical SMILES for 1-methylpyrrolidin-1-ium-1-sulfinate is C[N+]1(S(=O)[O-])CCCC1.
What is the InChIKey of 1-methylpyrrolidin-1-ium-1-sulfinate?
The InChIKey is NOBDUAZLEGTRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-6(9(7)8)4-2-3-5-6/h2-5H2,1H3.
What are the key properties of 1-methylpyrrolidin-1-ium-1-sulfinate?
1-methylpyrrolidin-1-ium-1-sulfinate has a molecular weight of 149.22 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidin-1-ium-1-sulfinate is sourced from PubChem (CID 57446193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).