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

C15H18N2O2S — CID 81336484

IUPAC2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCC(c1ccccc1)n1cc(C)nc1SCC(=O)O
InChIInChI=1S/C15H18N2O2S/c1-3-13(12-7-5-4-6-8-12)17-9-11(2)16-15(17)20-10-14(18)19/h4-9,13H,3,10H2,1-2H3,(H,18,19)
InChIKeyMSLFSJOQXGBLQH-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.37
Rot. Bonds6

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

2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336484) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336484
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCC(c1ccccc1)n1cc(C)nc1SCC(=O)O
InChIInChI=1S/C15H18N2O2S/c1-3-13(12-7-5-4-6-8-12)17-9-11(2)16-15(17)20-10-14(18)19/h4-9,13H,3,10H2,1-2H3,(H,18,19)
InChIKeyMSLFSJOQXGBLQH-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343001
2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337656
2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337138
2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336616
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81344281
2-[1-[(2-ethylphenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343616
4-methyl-1-(1-phenylpropyl)-N-propan-2-ylimidazol-2-amine
CID 106569605
2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336462
2-[1-(3-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336856
2-[1-[(2-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336596
2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337072
2-[1-(4-ethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337042

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid (CID 81336484) is 2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid is CCC(c1ccccc1)n1cc(C)nc1SCC(=O)O.
What is the InChIKey of 2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is MSLFSJOQXGBLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-13(12-7-5-4-6-8-12)17-9-11(2)16-15(17)20-10-14(18)19/h4-9,13H,3,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 290.39 g/mol, XLogP of 3.37, 6 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-phenylpropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).