2-methylsulfinyl-1H-imidazole-5-carboxylic acid

C5H6N2O3S — CID 68744708

IUPAC2-methylsulfinyl-1H-imidazole-5-carboxylic acid
SMILESCS(=O)c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C5H6N2O3S/c1-11(10)5-6-2-3(7-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKeyZHTNSOYCVVWGGG-UHFFFAOYSA-N
MW174.18 g/mol
LogP-0.15
Rot. Bonds2

About 2-methylsulfinyl-1H-imidazole-5-carboxylic acid

2-methylsulfinyl-1H-imidazole-5-carboxylic acid (PubChem CID 68744708) has the molecular formula C5H6N2O3S and a molecular weight of 174.18 g/mol. Its IUPAC name is 2-methylsulfinyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfinyl-1H-imidazole-5-carboxylic acid
PubChem CID68744708
Molecular FormulaC5H6N2O3S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Name2-methylsulfinyl-1H-imidazole-5-carboxylic acid
SMILESCS(=O)c1ncc(C(=O)O)[nH]1
InChIInChI=1S/C5H6N2O3S/c1-11(10)5-6-2-3(7-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKeyZHTNSOYCVVWGGG-UHFFFAOYSA-N
XLogP-0.15
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-methylsulfinyl-1H-imidazole-5-carboxylic acid (CID 68744708) is 2-methylsulfinyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfinyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-methylsulfinyl-1H-imidazole-5-carboxylic acid is CS(=O)c1ncc(C(=O)O)[nH]1.
What is the InChIKey of 2-methylsulfinyl-1H-imidazole-5-carboxylic acid?
The InChIKey is ZHTNSOYCVVWGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S/c1-11(10)5-6-2-3(7-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-methylsulfinyl-1H-imidazole-5-carboxylic acid?
2-methylsulfinyl-1H-imidazole-5-carboxylic acid has a molecular weight of 174.18 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 68744708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).