2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid

C11H10N2O2S — CID 4961976

IUPAC2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid
SMILESCSc1ncc(C(=O)O)n1-c1ccccc1
InChIInChI=1S/C11H10N2O2S/c1-16-11-12-7-9(10(14)15)13(11)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
InChIKeyNYRLRKPYIWJTTG-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.29
Rot. Bonds3

About 2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid

2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid (PubChem CID 4961976) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid
PubChem CID4961976
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid
SMILESCSc1ncc(C(=O)O)n1-c1ccccc1
InChIInChI=1S/C11H10N2O2S/c1-16-11-12-7-9(10(14)15)13(11)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
InChIKeyNYRLRKPYIWJTTG-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid (CID 4961976) is 2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid is CSc1ncc(C(=O)O)n1-c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid?
The InChIKey is NYRLRKPYIWJTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-16-11-12-7-9(10(14)15)13(11)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15).
What are the key properties of 2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid?
2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid has a molecular weight of 234.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-phenylimidazole-4-carboxylic acid is sourced from PubChem (CID 4961976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).