5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one

C7H14NO2S+ — CID 123795324

IUPAC5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one
SMILESCSC1CC(O)[N+](C)(C)C1=O
InChIInChI=1S/C7H14NO2S/c1-8(2)6(9)4-5(11-3)7(8)10/h5-6,9H,4H2,1-3H3/q+1
InChIKeyVWXQVYKSHPROET-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.04
Rot. Bonds1

About 5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one

5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one (PubChem CID 123795324) has the molecular formula C7H14NO2S+ and a molecular weight of 176.26 g/mol. Its IUPAC name is 5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one
PubChem CID123795324
Molecular FormulaC7H14NO2S+
Molecular Weight176.26 g/mol
Exact Mass176.07
IUPAC Name5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one
SMILESCSC1CC(O)[N+](C)(C)C1=O
InChIInChI=1S/C7H14NO2S/c1-8(2)6(9)4-5(11-3)7(8)10/h5-6,9H,4H2,1-3H3/q+1
InChIKeyVWXQVYKSHPROET-UHFFFAOYSA-N
XLogP0.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one?
The IUPAC name of 5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one (CID 123795324) is 5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one.
What is the SMILES notation for 5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one?
The canonical SMILES for 5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one is CSC1CC(O)[N+](C)(C)C1=O.
What is the InChIKey of 5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one?
The InChIKey is VWXQVYKSHPROET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO2S/c1-8(2)6(9)4-5(11-3)7(8)10/h5-6,9H,4H2,1-3H3/q+1.
What are the key properties of 5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one?
5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one has a molecular weight of 176.26 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,1-dimethyl-3-methylsulfanylpyrrolidin-1-ium-2-one is sourced from PubChem (CID 123795324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).