3-methylpyrrolidine-1-sulfinate

C5H10NO2S- — CID 89262358

IUPAC3-methylpyrrolidine-1-sulfinate
SMILESCC1CCN(S(=O)[O-])C1
InChIInChI=1S/C5H11NO2S/c1-5-2-3-6(4-5)9(7)8/h5H,2-4H2,1H3,(H,7,8)/p-1
InChIKeyQDXAKFGVLYSNHI-UHFFFAOYSA-M
MW148.21 g/mol
LogP0.12
Rot. Bonds1

About 3-methylpyrrolidine-1-sulfinate

3-methylpyrrolidine-1-sulfinate (PubChem CID 89262358) has the molecular formula C5H10NO2S- and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-methylpyrrolidine-1-sulfinate.

Molecular Properties

Compound Name3-methylpyrrolidine-1-sulfinate
PubChem CID89262358
Molecular FormulaC5H10NO2S-
Molecular Weight148.21 g/mol
Exact Mass148.04
IUPAC Name3-methylpyrrolidine-1-sulfinate
SMILESCC1CCN(S(=O)[O-])C1
InChIInChI=1S/C5H11NO2S/c1-5-2-3-6(4-5)9(7)8/h5H,2-4H2,1H3,(H,7,8)/p-1
InChIKeyQDXAKFGVLYSNHI-UHFFFAOYSA-M
XLogP0.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 50.12
H-Bond Donors ≤ 50
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 3-methylpyrrolidine-1-sulfinate?
The IUPAC name of 3-methylpyrrolidine-1-sulfinate (CID 89262358) is 3-methylpyrrolidine-1-sulfinate.
What is the SMILES notation for 3-methylpyrrolidine-1-sulfinate?
The canonical SMILES for 3-methylpyrrolidine-1-sulfinate is CC1CCN(S(=O)[O-])C1.
What is the InChIKey of 3-methylpyrrolidine-1-sulfinate?
The InChIKey is QDXAKFGVLYSNHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO2S/c1-5-2-3-6(4-5)9(7)8/h5H,2-4H2,1H3,(H,7,8)/p-1.
What are the key properties of 3-methylpyrrolidine-1-sulfinate?
3-methylpyrrolidine-1-sulfinate has a molecular weight of 148.21 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrrolidine-1-sulfinate is sourced from PubChem (CID 89262358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).