2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid

C12H12N2O2S — CID 4961785

IUPAC2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1ccccc1-n1ccnc1SCC(=O)O
InChIInChI=1S/C12H12N2O2S/c1-9-4-2-3-5-10(9)14-7-6-13-12(14)17-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyLTJFBTXRNIOGNJ-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.36
Rot. Bonds4

About 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 4961785) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID4961785
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1ccccc1-n1ccnc1SCC(=O)O
InChIInChI=1S/C12H12N2O2S/c1-9-4-2-3-5-10(9)14-7-6-13-12(14)17-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyLTJFBTXRNIOGNJ-UHFFFAOYSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic 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-{[1-(3-chloro-2-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
CID 2998868
(E)-3-(4-(1H-Imidazol-1-YL)phenyl)acrylic acid
CID 2474210
N-hydroxy-2-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 16194795
2-((1-benzyl-1H-imidazol-2-yl)thio)acetamide
CID 747727
methyl 4-[(1-phenyl-1H-imidazol-2-yl)sulfanyl]butanoate
CID 3849132
N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 4186468
N-(3-fluoro-4-methylphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 4879501
2-((1-(2,5-dimethylphenyl)-1H-imidazol-2-yl)thio)acetamide
CID 7150916
2-(1-Methyl-1H-imidazol-2-ylsulfanyl)-N-phenyl-acetamide
CID 3142098
N-(3,5-dimethylphenyl)-2-((1-phenyl-1H-imidazol-2-yl)thio)acetamide
CID 866679
2-methylbenzyl 1-phenyl-1H-imidazol-2-yl sulfide
CID 1477494
4-ethylbenzyl 1-phenyl-1H-imidazol-2-yl sulfide
CID 1477535

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid (CID 4961785) is 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid is Cc1ccccc1-n1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is LTJFBTXRNIOGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-9-4-2-3-5-10(9)14-7-6-13-12(14)17-8-11(15)16/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 248.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 4961785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).