3-propylpyrrolidine-1-sulfinate

C7H14NO2S- — CID 89262222

IUPAC3-propylpyrrolidine-1-sulfinate
SMILESCCCC1CCN(S(=O)[O-])C1
InChIInChI=1S/C7H15NO2S/c1-2-3-7-4-5-8(6-7)11(9)10/h7H,2-6H2,1H3,(H,9,10)/p-1
InChIKeyKGEQBKLQOYNDOY-UHFFFAOYSA-M
MW176.26 g/mol
LogP0.90
Rot. Bonds3

About 3-propylpyrrolidine-1-sulfinate

3-propylpyrrolidine-1-sulfinate (PubChem CID 89262222) has the molecular formula C7H14NO2S- and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-propylpyrrolidine-1-sulfinate.

Molecular Properties

Compound Name3-propylpyrrolidine-1-sulfinate
PubChem CID89262222
Molecular FormulaC7H14NO2S-
Molecular Weight176.26 g/mol
Exact Mass176.08
IUPAC Name3-propylpyrrolidine-1-sulfinate
SMILESCCCC1CCN(S(=O)[O-])C1
InChIInChI=1S/C7H15NO2S/c1-2-3-7-4-5-8(6-7)11(9)10/h7H,2-6H2,1H3,(H,9,10)/p-1
InChIKeyKGEQBKLQOYNDOY-UHFFFAOYSA-M
XLogP0.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.90
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-propylpyrrolidine-1-sulfinate?
The IUPAC name of 3-propylpyrrolidine-1-sulfinate (CID 89262222) is 3-propylpyrrolidine-1-sulfinate.
What is the SMILES notation for 3-propylpyrrolidine-1-sulfinate?
The canonical SMILES for 3-propylpyrrolidine-1-sulfinate is CCCC1CCN(S(=O)[O-])C1.
What is the InChIKey of 3-propylpyrrolidine-1-sulfinate?
The InChIKey is KGEQBKLQOYNDOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO2S/c1-2-3-7-4-5-8(6-7)11(9)10/h7H,2-6H2,1H3,(H,9,10)/p-1.
What are the key properties of 3-propylpyrrolidine-1-sulfinate?
3-propylpyrrolidine-1-sulfinate has a molecular weight of 176.26 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylpyrrolidine-1-sulfinate is sourced from PubChem (CID 89262222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).