2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid

C9H14N2O4S — CID 65172852

IUPAC2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1CCCS(C)(=O)=O
InChIInChI=1S/C9H14N2O4S/c1-7-10-6-8(9(12)13)11(7)4-3-5-16(2,14)15/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyFCJHGVFOHKJZCP-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.32
Rot. Bonds5

About 2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid

2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid (PubChem CID 65172852) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid
PubChem CID65172852
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1CCCS(C)(=O)=O
InChIInChI=1S/C9H14N2O4S/c1-7-10-6-8(9(12)13)11(7)4-3-5-16(2,14)15/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyFCJHGVFOHKJZCP-UHFFFAOYSA-N
XLogP0.32
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid (CID 65172852) is 2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1CCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid?
The InChIKey is FCJHGVFOHKJZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-7-10-6-8(9(12)13)11(7)4-3-5-16(2,14)15/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid?
2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylsulfonylpropyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 65172852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).