3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid

C10H16N2O2S — CID 28915474

IUPAC3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid
SMILESCCn1c(SCCC(=O)O)nc(C)c1C
InChIInChI=1S/C10H16N2O2S/c1-4-12-8(3)7(2)11-10(12)15-6-5-9(13)14/h4-6H2,1-3H3,(H,13,14)
InChIKeyBUAOEMLHEXWSKJ-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.09
Rot. Bonds5

About 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid

3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid (PubChem CID 28915474) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid
PubChem CID28915474
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid
SMILESCCn1c(SCCC(=O)O)nc(C)c1C
InChIInChI=1S/C10H16N2O2S/c1-4-12-8(3)7(2)11-10(12)15-6-5-9(13)14/h4-6H2,1-3H3,(H,13,14)
InChIKeyBUAOEMLHEXWSKJ-UHFFFAOYSA-N
XLogP2.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid (CID 28915474) is 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid is CCn1c(SCCC(=O)O)nc(C)c1C.
What is the InChIKey of 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid?
The InChIKey is BUAOEMLHEXWSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-4-12-8(3)7(2)11-10(12)15-6-5-9(13)14/h4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid?
3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid has a molecular weight of 228.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 28915474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).