2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid

C15H26N2O2S — CID 103463512

IUPAC2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)(C)Cn1c(C(C)(C)C)cnc1SCC(=O)O
InChIInChI=1S/C15H26N2O2S/c1-7-15(5,6)10-17-11(14(2,3)4)8-16-13(17)20-9-12(18)19/h8H,7,9-10H2,1-6H3,(H,18,19)
InChIKeyRJGRIDCSQTWFLC-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.79
Rot. Bonds6

About 2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid

2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 103463512) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID103463512
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)(C)Cn1c(C(C)(C)C)cnc1SCC(=O)O
InChIInChI=1S/C15H26N2O2S/c1-7-15(5,6)10-17-11(14(2,3)4)8-16-13(17)20-9-12(18)19/h8H,7,9-10H2,1-6H3,(H,18,19)
InChIKeyRJGRIDCSQTWFLC-UHFFFAOYSA-N
XLogP3.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-tert-butyl-1-(cyclobutylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337722
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103465045
2-[5-tert-butyl-1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81344436
2-[5-tert-butyl-1-(pyridazin-3-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 106897321
2-[5-tert-butyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336662
2-[5-tert-butyl-1-[(4-methylthiophen-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81344882
2-[1-(2,2-dimethylbutyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 103462857
2-(5-tert-butyl-1-pyrimidin-5-ylimidazol-2-yl)sulfanylacetic acid
CID 107589447
2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid
CID 81337003
2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 81336824
2-[5-tert-butyl-1-(4-methylpiperazin-1-yl)imidazol-2-yl]sulfanylacetic acid
CID 83018810
2-[5-tert-butyl-1-(4-iodophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81344246

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid (CID 103463512) is 2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid is CCC(C)(C)Cn1c(C(C)(C)C)cnc1SCC(=O)O.
What is the InChIKey of 2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is RJGRIDCSQTWFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-7-15(5,6)10-17-11(14(2,3)4)8-16-13(17)20-9-12(18)19/h8H,7,9-10H2,1-6H3,(H,18,19).
What are the key properties of 2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 298.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 103463512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).