2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid

C7H10N2O2S — CID 81336663

IUPAC2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C
InChIInChI=1S/C7H10N2O2S/c1-5-3-8-7(9(5)2)12-4-6(10)11/h3H,4H2,1-2H3,(H,10,11)
InChIKeyFYJPIJIEVTWOOQ-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.91
Rot. Bonds3

About 2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid

2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid (PubChem CID 81336663) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
PubChem CID81336663
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C
InChIInChI=1S/C7H10N2O2S/c1-5-3-8-7(9(5)2)12-4-6(10)11/h3H,4H2,1-2H3,(H,10,11)
InChIKeyFYJPIJIEVTWOOQ-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 83114817
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336575
2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337247
2-[5-methyl-1-(2-piperidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337239
2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 102806767
2-[1-[2-(2-methoxyethoxy)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336818
2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81337661
2-[1-(4-bromo-2,6-dimethylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81343801
2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337115
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid (CID 81336663) is 2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1C.
What is the InChIKey of 2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is FYJPIJIEVTWOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-5-3-8-7(9(5)2)12-4-6(10)11/h3H,4H2,1-2H3,(H,10,11).
What are the key properties of 2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid?
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 186.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 81336663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).