2,4-dimethylpyrrolidine-1-sulfinate

C6H12NO2S- — CID 89262211

IUPAC2,4-dimethylpyrrolidine-1-sulfinate
SMILESCC1CC(C)N(S(=O)[O-])C1
InChIInChI=1S/C6H13NO2S/c1-5-3-6(2)7(4-5)10(8)9/h5-6H,3-4H2,1-2H3,(H,8,9)/p-1
InChIKeyXMJGZPWQMIYACD-UHFFFAOYSA-M
MW162.23 g/mol
LogP0.51
Rot. Bonds1

About 2,4-dimethylpyrrolidine-1-sulfinate

2,4-dimethylpyrrolidine-1-sulfinate (PubChem CID 89262211) has the molecular formula C6H12NO2S- and a molecular weight of 162.23 g/mol. Its IUPAC name is 2,4-dimethylpyrrolidine-1-sulfinate.

Molecular Properties

Compound Name2,4-dimethylpyrrolidine-1-sulfinate
PubChem CID89262211
Molecular FormulaC6H12NO2S-
Molecular Weight162.23 g/mol
Exact Mass162.06
IUPAC Name2,4-dimethylpyrrolidine-1-sulfinate
SMILESCC1CC(C)N(S(=O)[O-])C1
InChIInChI=1S/C6H13NO2S/c1-5-3-6(2)7(4-5)10(8)9/h5-6H,3-4H2,1-2H3,(H,8,9)/p-1
InChIKeyXMJGZPWQMIYACD-UHFFFAOYSA-M
XLogP0.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.51
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 2,4-dimethylpyrrolidine-1-sulfinate?
The IUPAC name of 2,4-dimethylpyrrolidine-1-sulfinate (CID 89262211) is 2,4-dimethylpyrrolidine-1-sulfinate.
What is the SMILES notation for 2,4-dimethylpyrrolidine-1-sulfinate?
The canonical SMILES for 2,4-dimethylpyrrolidine-1-sulfinate is CC1CC(C)N(S(=O)[O-])C1.
What is the InChIKey of 2,4-dimethylpyrrolidine-1-sulfinate?
The InChIKey is XMJGZPWQMIYACD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO2S/c1-5-3-6(2)7(4-5)10(8)9/h5-6H,3-4H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 2,4-dimethylpyrrolidine-1-sulfinate?
2,4-dimethylpyrrolidine-1-sulfinate has a molecular weight of 162.23 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpyrrolidine-1-sulfinate is sourced from PubChem (CID 89262211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).