sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate

C9H12NNaO2S — CID 162419362

IUPACsodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate
SMILESCC(C)(Cc1ccncc1)S(=O)[O-].[Na+]
InChIInChI=1S/C9H13NO2S.Na/c1-9(2,13(11)12)7-8-3-5-10-6-4-8;/h3-6H,7H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyMWFRTEUQYBNSBY-UHFFFAOYSA-M
MW221.26 g/mol
LogP-1.71
Rot. Bonds3

About sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate

sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate (PubChem CID 162419362) has the molecular formula C9H12NNaO2S and a molecular weight of 221.26 g/mol. Its IUPAC name is sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate.

Molecular Properties

Compound Namesodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate
PubChem CID162419362
Molecular FormulaC9H12NNaO2S
Molecular Weight221.26 g/mol
Exact Mass221.05
IUPAC Namesodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate
SMILESCC(C)(Cc1ccncc1)S(=O)[O-].[Na+]
InChIInChI=1S/C9H13NO2S.Na/c1-9(2,13(11)12)7-8-3-5-10-6-4-8;/h3-6H,7H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyMWFRTEUQYBNSBY-UHFFFAOYSA-M
XLogP-1.71
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
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 sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate?
The IUPAC name of sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate (CID 162419362) is sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate.
What is the SMILES notation for sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate?
The canonical SMILES for sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate is CC(C)(Cc1ccncc1)S(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate?
The InChIKey is MWFRTEUQYBNSBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO2S.Na/c1-9(2,13(11)12)7-8-3-5-10-6-4-8;/h3-6H,7H2,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate?
sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate has a molecular weight of 221.26 g/mol, XLogP of -1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-1-pyridin-4-ylpropane-2-sulfinate is sourced from PubChem (CID 162419362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).