3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate

C7H14NO3S- — CID 129296350

IUPAC3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate
SMILESCC(C)C1CN(S(=O)[O-])CC1O
InChIInChI=1S/C7H15NO3S/c1-5(2)6-3-8(12(10)11)4-7(6)9/h5-7,9H,3-4H2,1-2H3,(H,10,11)/p-1
InChIKeyXBBWULSIGGFMPW-UHFFFAOYSA-M
MW192.26 g/mol
LogP-0.27
Rot. Bonds2

About 3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate

3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate (PubChem CID 129296350) has the molecular formula C7H14NO3S- and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate.

Molecular Properties

Compound Name3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate
PubChem CID129296350
Molecular FormulaC7H14NO3S-
Molecular Weight192.26 g/mol
Exact Mass192.07
IUPAC Name3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate
SMILESCC(C)C1CN(S(=O)[O-])CC1O
InChIInChI=1S/C7H15NO3S/c1-5(2)6-3-8(12(10)11)4-7(6)9/h5-7,9H,3-4H2,1-2H3,(H,10,11)/p-1
InChIKeyXBBWULSIGGFMPW-UHFFFAOYSA-M
XLogP-0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 5-0.27
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-4-propan-2-ylpyrrolidine-1-sulfinate?
The IUPAC name of 3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate (CID 129296350) is 3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate.
What is the SMILES notation for 3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate?
The canonical SMILES for 3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate is CC(C)C1CN(S(=O)[O-])CC1O.
What is the InChIKey of 3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate?
The InChIKey is XBBWULSIGGFMPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO3S/c1-5(2)6-3-8(12(10)11)4-7(6)9/h5-7,9H,3-4H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate?
3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate has a molecular weight of 192.26 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-propan-2-ylpyrrolidine-1-sulfinate is sourced from PubChem (CID 129296350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).