3-hydroxy-3-methylpyrrolidine-1-sulfinate

C5H10NO3S- — CID 90390818

IUPAC3-hydroxy-3-methylpyrrolidine-1-sulfinate
SMILESCC1(O)CCN(S(=O)[O-])C1
InChIInChI=1S/C5H11NO3S/c1-5(7)2-3-6(4-5)10(8)9/h7H,2-4H2,1H3,(H,8,9)/p-1
InChIKeyZPORPHSAPYMNRP-UHFFFAOYSA-M
MW164.21 g/mol
LogP-0.76
Rot. Bonds1

About 3-hydroxy-3-methylpyrrolidine-1-sulfinate

3-hydroxy-3-methylpyrrolidine-1-sulfinate (PubChem CID 90390818) has the molecular formula C5H10NO3S- and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-hydroxy-3-methylpyrrolidine-1-sulfinate.

Molecular Properties

Compound Name3-hydroxy-3-methylpyrrolidine-1-sulfinate
PubChem CID90390818
Molecular FormulaC5H10NO3S-
Molecular Weight164.21 g/mol
Exact Mass164.04
IUPAC Name3-hydroxy-3-methylpyrrolidine-1-sulfinate
SMILESCC1(O)CCN(S(=O)[O-])C1
InChIInChI=1S/C5H11NO3S/c1-5(7)2-3-6(4-5)10(8)9/h7H,2-4H2,1H3,(H,8,9)/p-1
InChIKeyZPORPHSAPYMNRP-UHFFFAOYSA-M
XLogP-0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-3-methylpyrrolidine-1-sulfinate?
The IUPAC name of 3-hydroxy-3-methylpyrrolidine-1-sulfinate (CID 90390818) is 3-hydroxy-3-methylpyrrolidine-1-sulfinate.
What is the SMILES notation for 3-hydroxy-3-methylpyrrolidine-1-sulfinate?
The canonical SMILES for 3-hydroxy-3-methylpyrrolidine-1-sulfinate is CC1(O)CCN(S(=O)[O-])C1.
What is the InChIKey of 3-hydroxy-3-methylpyrrolidine-1-sulfinate?
The InChIKey is ZPORPHSAPYMNRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO3S/c1-5(7)2-3-6(4-5)10(8)9/h7H,2-4H2,1H3,(H,8,9)/p-1.
What are the key properties of 3-hydroxy-3-methylpyrrolidine-1-sulfinate?
3-hydroxy-3-methylpyrrolidine-1-sulfinate has a molecular weight of 164.21 g/mol, XLogP of -0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylpyrrolidine-1-sulfinate is sourced from PubChem (CID 90390818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).