2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid

C8H12N2O2S — CID 117187447

IUPAC2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid
SMILESCCSCc1nc(C(=O)O)cn1C
InChIInChI=1S/C8H12N2O2S/c1-3-13-5-7-9-6(8(11)12)4-10(7)2/h4H,3,5H2,1-2H3,(H,11,12)
InChIKeyWKAKMTQHEYLQNS-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.37
Rot. Bonds4

About 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid

2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid (PubChem CID 117187447) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid
PubChem CID117187447
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid
SMILESCCSCc1nc(C(=O)O)cn1C
InChIInChI=1S/C8H12N2O2S/c1-3-13-5-7-9-6(8(11)12)4-10(7)2/h4H,3,5H2,1-2H3,(H,11,12)
InChIKeyWKAKMTQHEYLQNS-UHFFFAOYSA-N
XLogP1.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic 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-(ethylsulfanylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 117187853
2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid
CID 117187445
2-(ethylsulfonylmethyl)-1-methylimidazole-4-carboxylic acid
CID 117187211
2-[(2-hydroxyphenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187276
2-[(4-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187383
1-ethyl-2-(methylsulfonylmethyl)imidazole-4-carboxylic acid
CID 117187592
2-[(2-chlorophenoxy)methyl]-1-methylimidazole-4-carboxylic acid
CID 117187272
1-methyl-2-[(3-methylphenoxy)methyl]imidazole-4-carboxylic acid
CID 117187325
2-[(dimethylamino)methyl]-1-ethylimidazole-4-carboxylic acid
CID 117187507
ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate
CID 117272800
1-methyl-2-pyrrolidin-1-ylimidazole-4-carboxylic acid
CID 117189298
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid
CID 117187566

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid (CID 117187447) is 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid is CCSCc1nc(C(=O)O)cn1C.
What is the InChIKey of 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid?
The InChIKey is WKAKMTQHEYLQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-13-5-7-9-6(8(11)12)4-10(7)2/h4H,3,5H2,1-2H3,(H,11,12).
What are the key properties of 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid?
2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-1-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 117187447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).