2-propan-2-ylimidazole-1-sulfinic acid

C6H10N2O2S — CID 174993062

IUPAC2-propan-2-ylimidazole-1-sulfinic acid
SMILESCC(C)c1nccn1S(=O)O
InChIInChI=1S/C6H10N2O2S/c1-5(2)6-7-3-4-8(6)11(9)10/h3-5H,1-2H3,(H,9,10)
InChIKeyDVSSMDCBNBDRKZ-UHFFFAOYSA-N
MW174.23 g/mol
LogP0.99
Rot. Bonds2

About 2-propan-2-ylimidazole-1-sulfinic acid

2-propan-2-ylimidazole-1-sulfinic acid (PubChem CID 174993062) has the molecular formula C6H10N2O2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 2-propan-2-ylimidazole-1-sulfinic acid.

Molecular Properties

Compound Name2-propan-2-ylimidazole-1-sulfinic acid
PubChem CID174993062
Molecular FormulaC6H10N2O2S
Molecular Weight174.23 g/mol
Exact Mass174.05
IUPAC Name2-propan-2-ylimidazole-1-sulfinic acid
SMILESCC(C)c1nccn1S(=O)O
InChIInChI=1S/C6H10N2O2S/c1-5(2)6-7-3-4-8(6)11(9)10/h3-5H,1-2H3,(H,9,10)
InChIKeyDVSSMDCBNBDRKZ-UHFFFAOYSA-N
XLogP0.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-propan-2-ylimidazole-1-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-propan-2-ylimidazole-1-sulfonic acid
CID 174993071
methyl 2-propan-2-ylimidazole-1-carboxylate
CID 59953857
1-butan-2-yl-2-propan-2-ylimidazole
CID 122705380
methane;1-(1-methylimidazol-2-yl)ethanol
CID 174578222
ethyl 2-propan-2-ylimidazole-1-carboxylate
CID 15557002
1-pentan-2-yl-2-propan-2-ylimidazole
CID 122705417
1-butyl-2-propan-2-ylimidazole
CID 11506521
2-(2-propan-2-ylimidazol-1-yl)acetohydrazide
CID 63579371
(2R)-1-(1-methylimidazol-2-yl)propane-1,2-diol;hydrochloride
CID 173103248
(1R)-1-(1-methylimidazol-2-yl)ethanamine
CID 42220137
N-tert-butyl-3-methyl-2-(2-propan-2-ylimidazol-1-yl)butan-1-amine
CID 55138699
methyl 2-methyl-3-(2-propan-2-ylimidazol-1-yl)propanoate
CID 43538211

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylimidazole-1-sulfinic acid?
The IUPAC name of 2-propan-2-ylimidazole-1-sulfinic acid (CID 174993062) is 2-propan-2-ylimidazole-1-sulfinic acid.
What is the SMILES notation for 2-propan-2-ylimidazole-1-sulfinic acid?
The canonical SMILES for 2-propan-2-ylimidazole-1-sulfinic acid is CC(C)c1nccn1S(=O)O.
What is the InChIKey of 2-propan-2-ylimidazole-1-sulfinic acid?
The InChIKey is DVSSMDCBNBDRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c1-5(2)6-7-3-4-8(6)11(9)10/h3-5H,1-2H3,(H,9,10).
What are the key properties of 2-propan-2-ylimidazole-1-sulfinic acid?
2-propan-2-ylimidazole-1-sulfinic acid has a molecular weight of 174.23 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylimidazole-1-sulfinic acid is sourced from PubChem (CID 174993062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).