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

C11H14N4O2S — CID 54958675

IUPAC2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(Cn1ccnc1)n1ccnc1SCC(=O)O
InChIInChI=1S/C11H14N4O2S/c1-9(6-14-4-2-12-8-14)15-5-3-13-11(15)18-7-10(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyREIOQRIRYWLEEL-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.52
Rot. Bonds6

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

2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 54958675) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID54958675
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(Cn1ccnc1)n1ccnc1SCC(=O)O
InChIInChI=1S/C11H14N4O2S/c1-9(6-14-4-2-12-8-14)15-5-3-13-11(15)18-7-10(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyREIOQRIRYWLEEL-UHFFFAOYSA-N
XLogP1.52
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(1-imidazol-1-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54958823
2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 43148507
2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 43523812
2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 54958892
2-[1-(1-ethoxy-1-oxopropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 54960692
2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336550
1-(1-imidazol-1-ylpropan-2-yl)-N-phenylimidazol-2-amine
CID 106568029
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81345227
2-[1-(2-imidazol-1-ylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336459
2-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 43148499
3-(1-imidazol-1-ylpropan-2-yl)-5-methyl-1H-imidazole-2-thione
CID 81335731

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid (CID 54958675) is 2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid is CC(Cn1ccnc1)n1ccnc1SCC(=O)O.
What is the InChIKey of 2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is REIOQRIRYWLEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-9(6-14-4-2-12-8-14)15-5-3-13-11(15)18-7-10(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 266.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-imidazol-1-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 54958675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).