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

C5H6N2O2S — CID 68742197

IUPAC2-methylsulfanyl-1H-imidazole-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)[nH]1
InChIInChI=1S/C5H6N2O2S/c1-10-5-6-2-3(7-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKeyLQYRZQYTFLRPKL-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.83
Rot. Bonds2

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

2-methylsulfanyl-1H-imidazole-5-carboxylic acid (PubChem CID 68742197) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 2-methylsulfanyl-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-1H-imidazole-5-carboxylic acid
PubChem CID68742197
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name2-methylsulfanyl-1H-imidazole-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)[nH]1
InChIInChI=1S/C5H6N2O2S/c1-10-5-6-2-3(7-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKeyLQYRZQYTFLRPKL-UHFFFAOYSA-N
XLogP0.83
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-1H-imidazole-5-carboxylic acid (CID 68742197) is 2-methylsulfanyl-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-1H-imidazole-5-carboxylic acid is CSc1ncc(C(=O)O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
The InChIKey is LQYRZQYTFLRPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-10-5-6-2-3(7-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-methylsulfanyl-1H-imidazole-5-carboxylic acid?
2-methylsulfanyl-1H-imidazole-5-carboxylic acid has a molecular weight of 158.18 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 68742197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).