3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium

C9H12N2O2S — CID 871986

IUPAC3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium
SMILESCC1(C)N(O)CC(c2cccs2)=[N+]1[O-]
InChIInChI=1S/C9H12N2O2S/c1-9(2)10(12)6-7(11(9)13)8-4-3-5-14-8/h3-5,12H,6H2,1-2H3
InChIKeyBMUZILCLJSNCEM-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.49
Rot. Bonds1

About 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium

3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium (PubChem CID 871986) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium
PubChem CID871986
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium
SMILESCC1(C)N(O)CC(c2cccs2)=[N+]1[O-]
InChIInChI=1S/C9H12N2O2S/c1-9(2)10(12)6-7(11(9)13)8-4-3-5-14-8/h3-5,12H,6H2,1-2H3
InChIKeyBMUZILCLJSNCEM-UHFFFAOYSA-N
XLogP1.49
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium 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

1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium
CID 23796287
[(E)-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)amino]thiourea
CID 5337311
(4-chlorophenyl)-[(2R,4R)-3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl]methanone
CID 7183986
(4-fluorophenyl)-(3-hydroxy-2,4-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium-2-yl)methanone
CID 2916790
3,6-dithiophen-2-ylbenzene-1,2-diol
CID 122606222
2-methyl-5-thiophen-2-ylpyrimidine
CID 54054310
(2S)-1-hydroxy-2,4-dimethyl-2-(3-nitrophenyl)-3-oxido-5-thiophen-2-ylimidazole-1,3-diium
CID 137052631
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
3,6-dithiophen-2-yldithiine
CID 86180239
2-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)butan-2-amine
CID 116888514
1-(2-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)cyclopentan-1-amine
CID 62733191
5,5-dimethyl-2-thiophen-2-yl-4,6-dihydro-1,3-benzothiazol-7-one
CID 55032657

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium?
The IUPAC name of 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium (CID 871986) is 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium is CC1(C)N(O)CC(c2cccs2)=[N+]1[O-].
What is the InChIKey of 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium?
The InChIKey is BMUZILCLJSNCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-9(2)10(12)6-7(11(9)13)8-4-3-5-14-8/h3-5,12H,6H2,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium?
3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium has a molecular weight of 212.27 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-1-oxido-5-thiophen-2-yl-4H-imidazol-1-ium is sourced from PubChem (CID 871986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).