2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid

C7H10N2O2S — CID 118994490

IUPAC2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid
SMILESCSc1nc(CC(=O)O)cn1C
InChIInChI=1S/C7H10N2O2S/c1-9-4-5(3-6(10)11)8-7(9)12-2/h4H,3H2,1-2H3,(H,10,11)
InChIKeyWUDHUUNOSHSWHZ-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.77
Rot. Bonds3

About 2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid

2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid (PubChem CID 118994490) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid
PubChem CID118994490
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid
SMILESCSc1nc(CC(=O)O)cn1C
InChIInChI=1S/C7H10N2O2S/c1-9-4-5(3-6(10)11)8-7(9)12-2/h4H,3H2,1-2H3,(H,10,11)
InChIKeyWUDHUUNOSHSWHZ-UHFFFAOYSA-N
XLogP0.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid?
The IUPAC name of 2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid (CID 118994490) is 2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid is CSc1nc(CC(=O)O)cn1C.
What is the InChIKey of 2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid?
The InChIKey is WUDHUUNOSHSWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-9-4-5(3-6(10)11)8-7(9)12-2/h4H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid?
2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid has a molecular weight of 186.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2-methylsulfanylimidazol-4-yl)acetic acid is sourced from PubChem (CID 118994490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).