2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid

C13H20N2O2S — CID 81336731

IUPAC2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C2(C)CCCCC2)c(SCC(=O)O)n1
InChIInChI=1S/C13H20N2O2S/c1-10-8-15(12(14-10)18-9-11(16)17)13(2)6-4-3-5-7-13/h8H,3-7,9H2,1-2H3,(H,16,17)
InChIKeyPZUPZLXLGXTSMZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.05
Rot. Bonds4

About 2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336731) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336731
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C2(C)CCCCC2)c(SCC(=O)O)n1
InChIInChI=1S/C13H20N2O2S/c1-10-8-15(12(14-10)18-9-11(16)17)13(2)6-4-3-5-7-13/h8H,3-7,9H2,1-2H3,(H,16,17)
InChIKeyPZUPZLXLGXTSMZ-UHFFFAOYSA-N
XLogP3.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81344512
2-(1-cyclopentyl-4-methylimidazol-2-yl)sulfanylacetic acid
CID 81337121
2-[5-methyl-1-(1-methylcyclopentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 64689211
2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337138
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223
2-[6-bromo-3-(1-methylcyclopentyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79279695
2-[[4-(1-methylcyclopentyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64687440
2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827753
2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336462
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[1-(3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337210
2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid
CID 114101522

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid (CID 81336731) is 2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid is Cc1cn(C2(C)CCCCC2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is PZUPZLXLGXTSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-8-15(12(14-10)18-9-11(16)17)13(2)6-4-3-5-7-13/h8H,3-7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 268.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).