2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid

C15H18N2O2S — CID 81337566

IUPAC2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1ccccc1C(C)n1c(C)cnc1SCC(=O)O
InChIInChI=1S/C15H18N2O2S/c1-10-6-4-5-7-13(10)12(3)17-11(2)8-16-15(17)20-9-14(18)19/h4-8,12H,9H2,1-3H3,(H,18,19)
InChIKeyIPNAFSNEOFCWMA-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.29
Rot. Bonds5

About 2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337566) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81337566
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1ccccc1C(C)n1c(C)cnc1SCC(=O)O
InChIInChI=1S/C15H18N2O2S/c1-10-6-4-5-7-13(10)12(3)17-11(2)8-16-15(17)20-9-14(18)19/h4-8,12H,9H2,1-3H3,(H,18,19)
InChIKeyIPNAFSNEOFCWMA-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 81337566) is 2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid is Cc1ccccc1C(C)n1c(C)cnc1SCC(=O)O.
What is the InChIKey of 2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is IPNAFSNEOFCWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10-6-4-5-7-13(10)12(3)17-11(2)8-16-15(17)20-9-14(18)19/h4-8,12H,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 290.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[1-(2-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).