sodium 1-(2-methylpropyl)imidazole-4-sulfinate

C7H11N2NaO2S — CID 165449295

IUPACsodium 1-(2-methylpropyl)imidazole-4-sulfinate
SMILESCC(C)Cn1cnc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C7H12N2O2S.Na/c1-6(2)3-9-4-7(8-5-9)12(10)11;/h4-6H,3H2,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyXOQDLYVQXZSOJX-UHFFFAOYSA-M
MW210.23 g/mol
LogP-2.22
Rot. Bonds3

About sodium 1-(2-methylpropyl)imidazole-4-sulfinate

sodium 1-(2-methylpropyl)imidazole-4-sulfinate (PubChem CID 165449295) has the molecular formula C7H11N2NaO2S and a molecular weight of 210.23 g/mol. Its IUPAC name is sodium 1-(2-methylpropyl)imidazole-4-sulfinate.

Molecular Properties

Compound Namesodium 1-(2-methylpropyl)imidazole-4-sulfinate
PubChem CID165449295
Molecular FormulaC7H11N2NaO2S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Namesodium 1-(2-methylpropyl)imidazole-4-sulfinate
SMILESCC(C)Cn1cnc(S(=O)[O-])c1.[Na+]
InChIInChI=1S/C7H12N2O2S.Na/c1-6(2)3-9-4-7(8-5-9)12(10)11;/h4-6H,3H2,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyXOQDLYVQXZSOJX-UHFFFAOYSA-M
XLogP-2.22
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-ethylimidazole-4-sulfinate
CID 130906611
1-(2-methylpropyl)imidazol-4-amine;hydrochloride
CID 86276624
4-(3-methylbutyl)-1-(2-methylpropyl)imidazole
CID 159067201
2-amino-2-[1-(2-methylpropyl)imidazol-4-yl]ethanol
CID 83876285
(1S)-N,2-dimethyl-1-[1-(2-methylpropyl)imidazol-4-yl]propan-1-amine
CID 134249438
N-[2-(methylamino)ethyl]-1-(2-methylpropyl)imidazole-4-sulfonamide
CID 119973176
N-[[1-(2-methylpropyl)imidazol-4-yl]methyl]cyclopropanamine
CID 106719854
N-(1-amino-2-methylpropan-2-yl)-1-(2-methylpropyl)imidazole-4-sulfonamide
CID 119975645
2-[1-(2-methylpropyl)imidazol-4-yl]sulfonyl-1,2-oxazolidine
CID 84599896
N-[3-(aminomethyl)pentan-3-yl]-1-(2-methylpropyl)imidazole-4-sulfonamide
CID 119981388
N-methyl-1-(2-methylpropyl)-N-piperidin-4-ylimidazole-4-sulfonamide
CID 119965904
1-(3-methylbutyl)imidazole-4-sulfonamide
CID 81339695

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2-methylpropyl)imidazole-4-sulfinate?
The IUPAC name of sodium 1-(2-methylpropyl)imidazole-4-sulfinate (CID 165449295) is sodium 1-(2-methylpropyl)imidazole-4-sulfinate.
What is the SMILES notation for sodium 1-(2-methylpropyl)imidazole-4-sulfinate?
The canonical SMILES for sodium 1-(2-methylpropyl)imidazole-4-sulfinate is CC(C)Cn1cnc(S(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 1-(2-methylpropyl)imidazole-4-sulfinate?
The InChIKey is XOQDLYVQXZSOJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12N2O2S.Na/c1-6(2)3-9-4-7(8-5-9)12(10)11;/h4-6H,3H2,1-2H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 1-(2-methylpropyl)imidazole-4-sulfinate?
sodium 1-(2-methylpropyl)imidazole-4-sulfinate has a molecular weight of 210.23 g/mol, XLogP of -2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-methylpropyl)imidazole-4-sulfinate is sourced from PubChem (CID 165449295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).