2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid

C13H22N2O2S — CID 81343001

IUPAC2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCCC(CC)C(C)n1cc(C)nc1SCC(=O)O
InChIInChI=1S/C13H22N2O2S/c1-5-11(6-2)10(4)15-7-9(3)14-13(15)18-8-12(16)17/h7,10-11H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyJLVGGOFJWAOPQY-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.37
Rot. Bonds7

About 2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81343001) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81343001
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCCC(CC)C(C)n1cc(C)nc1SCC(=O)O
InChIInChI=1S/C13H22N2O2S/c1-5-11(6-2)10(4)15-7-9(3)14-13(15)18-8-12(16)17/h7,10-11H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyJLVGGOFJWAOPQY-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1-amino-1-oxopropan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337138
2-[4-methyl-1-(1-phenylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336484
2-[4-methyl-1-(1-pyrrolidin-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336462
2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336616
2-[1-[1-(2-fluorophenyl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337656
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337578
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81344281
2-[1-(4-ethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337042
2-[1-(3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337210
2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337245
2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid
CID 114139519

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81343001) is 2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid is CCC(CC)C(C)n1cc(C)nc1SCC(=O)O.
What is the InChIKey of 2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is JLVGGOFJWAOPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-5-11(6-2)10(4)15-7-9(3)14-13(15)18-8-12(16)17/h7,10-11H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 270.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethylpentan-2-yl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81343001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).