2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C11H16N2O2S — CID 81343532

IUPAC2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCC2CC2)c(SCC(=O)O)n1
InChIInChI=1S/C11H16N2O2S/c1-8-6-13(5-4-9-2-3-9)11(12-8)16-7-10(14)15/h6,9H,2-5,7H2,1H3,(H,14,15)
InChIKeyOLIUMPILPSWAIJ-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.17
Rot. Bonds6

About 2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81343532) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81343532
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCC2CC2)c(SCC(=O)O)n1
InChIInChI=1S/C11H16N2O2S/c1-8-6-13(5-4-9-2-3-9)11(12-8)16-7-10(14)15/h6,9H,2-5,7H2,1H3,(H,14,15)
InChIKeyOLIUMPILPSWAIJ-UHFFFAOYSA-N
XLogP2.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223
2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 114130281
2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343802
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336529
2-[1-[3-(dimethylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337088
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756
2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336757
2-[1-(2-imidazol-1-ylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336459
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81344281
2-(1-cyclopentyl-4-methylimidazol-2-yl)sulfanylacetic acid
CID 81337121
2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337005
2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid
CID 114139519

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81343532) is 2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(CCC2CC2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is OLIUMPILPSWAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-8-6-13(5-4-9-2-3-9)11(12-8)16-7-10(14)15/h6,9H,2-5,7H2,1H3,(H,14,15).
What are the key properties of 2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 240.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81343532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).