3-ethyl-4-hydroxypyrrolidine-1-sulfinate

C6H12NO3S- — CID 129296442

IUPAC3-ethyl-4-hydroxypyrrolidine-1-sulfinate
SMILESCCC1CN(S(=O)[O-])CC1O
InChIInChI=1S/C6H13NO3S/c1-2-5-3-7(11(9)10)4-6(5)8/h5-6,8H,2-4H2,1H3,(H,9,10)/p-1
InChIKeyRRATWFKJFVPZEG-UHFFFAOYSA-M
MW178.23 g/mol
LogP-0.52
Rot. Bonds2

About 3-ethyl-4-hydroxypyrrolidine-1-sulfinate

3-ethyl-4-hydroxypyrrolidine-1-sulfinate (PubChem CID 129296442) has the molecular formula C6H12NO3S- and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-ethyl-4-hydroxypyrrolidine-1-sulfinate.

Molecular Properties

Compound Name3-ethyl-4-hydroxypyrrolidine-1-sulfinate
PubChem CID129296442
Molecular FormulaC6H12NO3S-
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name3-ethyl-4-hydroxypyrrolidine-1-sulfinate
SMILESCCC1CN(S(=O)[O-])CC1O
InChIInChI=1S/C6H13NO3S/c1-2-5-3-7(11(9)10)4-6(5)8/h5-6,8H,2-4H2,1H3,(H,9,10)/p-1
InChIKeyRRATWFKJFVPZEG-UHFFFAOYSA-M
XLogP-0.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-hydroxypyrrolidine-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxypyrrolidine-1-sulfinate?
The IUPAC name of 3-ethyl-4-hydroxypyrrolidine-1-sulfinate (CID 129296442) is 3-ethyl-4-hydroxypyrrolidine-1-sulfinate.
What is the SMILES notation for 3-ethyl-4-hydroxypyrrolidine-1-sulfinate?
The canonical SMILES for 3-ethyl-4-hydroxypyrrolidine-1-sulfinate is CCC1CN(S(=O)[O-])CC1O.
What is the InChIKey of 3-ethyl-4-hydroxypyrrolidine-1-sulfinate?
The InChIKey is RRATWFKJFVPZEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S/c1-2-5-3-7(11(9)10)4-6(5)8/h5-6,8H,2-4H2,1H3,(H,9,10)/p-1.
What are the key properties of 3-ethyl-4-hydroxypyrrolidine-1-sulfinate?
3-ethyl-4-hydroxypyrrolidine-1-sulfinate has a molecular weight of 178.23 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxypyrrolidine-1-sulfinate is sourced from PubChem (CID 129296442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).