2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid

C13H22N2O2S — CID 114004311

IUPAC2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCCCC(CC)Cn1ccnc1SCC(=O)O
InChIInChI=1S/C13H22N2O2S/c1-3-5-6-11(4-2)9-15-8-7-14-13(15)18-10-12(16)17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,17)
InChIKeyDQTXHCCPJLJSII-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.28
Rot. Bonds9

About 2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 114004311) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID114004311
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCCCC(CC)Cn1ccnc1SCC(=O)O
InChIInChI=1S/C13H22N2O2S/c1-3-5-6-11(4-2)9-15-8-7-14-13(15)18-10-12(16)17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,17)
InChIKeyDQTXHCCPJLJSII-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
1-(2-ethylhexyl)imidazole-2-carboxamide
CID 70128665
2-[[5-ethyl-4-(2-ethylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816840
2-[[4-(2-ethylhexyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816843
2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816841
2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 43148507
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 29063664
3-[1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanoic acid
CID 94685007
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 63829418
2-[1-(1-pyrazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54951396

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid (CID 114004311) is 2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid is CCCCC(CC)Cn1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is DQTXHCCPJLJSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-5-6-11(4-2)9-15-8-7-14-13(15)18-10-12(16)17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 270.40 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114004311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).