2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid

C14H24N2O2S — CID 81337661

IUPAC2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C(C)(C)CC(C)(C)C
InChIInChI=1S/C14H24N2O2S/c1-10-7-15-12(19-8-11(17)18)16(10)14(5,6)9-13(2,3)4/h7H,8-9H2,1-6H3,(H,17,18)
InChIKeyATVLVJONGLBXJX-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.54
Rot. Bonds5

About 2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337661) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81337661
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C(C)(C)CC(C)(C)C
InChIInChI=1S/C14H24N2O2S/c1-10-7-15-12(19-8-11(17)18)16(10)14(5,6)9-13(2,3)4/h7H,8-9H2,1-6H3,(H,17,18)
InChIKeyATVLVJONGLBXJX-UHFFFAOYSA-N
XLogP3.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 114143124
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[1-(3-methylpentan-3-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106330569
2-[1-(1,3-dimethylpyrazol-4-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 102806767
2-[1-(4-bromo-2,6-dimethylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81343801
2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-[5-methyl-1-(2,4,6-tribromophenyl)imidazol-2-yl]sulfanylacetic acid
CID 81337115
2-[1-(4-fluoro-2-methylphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336427
2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336550
2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336575
2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 83114817

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid (CID 81337661) is 2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1C(C)(C)CC(C)(C)C.
What is the InChIKey of 2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is ATVLVJONGLBXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-10-7-15-12(19-8-11(17)18)16(10)14(5,6)9-13(2,3)4/h7H,8-9H2,1-6H3,(H,17,18).
What are the key properties of 2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 284.43 g/mol, XLogP of 3.54, 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-(2,4,4-trimethylpentan-2-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).