2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid

C14H16N2O2S — CID 29063379

IUPAC2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cc(C)c(-n2ccnc2SCC(=O)O)c(C)c1
InChIInChI=1S/C14H16N2O2S/c1-9-6-10(2)13(11(3)7-9)16-5-4-15-14(16)19-8-12(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyBYBBLWNJUIYBDP-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.97
Rot. Bonds4

About 2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 29063379) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID29063379
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cc(C)c(-n2ccnc2SCC(=O)O)c(C)c1
InChIInChI=1S/C14H16N2O2S/c1-9-6-10(2)13(11(3)7-9)16-5-4-15-14(16)19-8-12(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyBYBBLWNJUIYBDP-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,6-dibromo-4-methylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063655
2-[1-(4-bromo-3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 107575719
2-[1-(3,5-dimethoxyphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063465
2-[1-(4-methylsulfanylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063549
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7870886
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 29063705
2-[[2-methyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602424
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-phenylethanone
CID 33298165
2-[1-(3-chloro-5-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107367987
2-[1-(2-chloro-4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107607136
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetic acid
CID 4961838

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid (CID 29063379) is 2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid is Cc1cc(C)c(-n2ccnc2SCC(=O)O)c(C)c1.
What is the InChIKey of 2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is BYBBLWNJUIYBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-6-10(2)13(11(3)7-9)16-5-4-15-14(16)19-8-12(17)18/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 276.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 29063379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).