2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C15H26N2O3S — CID 64865339

IUPAC2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)CCOCCn1c(C(C)C)cnc1SCC(=O)O
InChIInChI=1S/C15H26N2O3S/c1-11(2)5-7-20-8-6-17-13(12(3)4)9-16-15(17)21-10-14(18)19/h9,11-12H,5-8,10H2,1-4H3,(H,18,19)
InChIKeyXZYPTZUQWJSYKE-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.25
Rot. Bonds10

About 2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 64865339) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID64865339
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)CCOCCn1c(C(C)C)cnc1SCC(=O)O
InChIInChI=1S/C15H26N2O3S/c1-11(2)5-7-20-8-6-17-13(12(3)4)9-16-15(17)21-10-14(18)19/h9,11-12H,5-8,10H2,1-4H3,(H,18,19)
InChIKeyXZYPTZUQWJSYKE-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-methylsulfanylpropyl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863586
2-[1-[2-(2-methoxyethoxy)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336818
2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337245
2-[1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106420733
2-[1-(3-methylbutyl)-5-phenylimidazol-2-yl]sulfanylacetic acid
CID 43327211
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106038658
2-[1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 106389458
2-(1-cyclobutyl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863584
2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863206
2-[5-propan-2-yl-1-(1-pyridin-2-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 64864936

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 64865339) is 2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CC(C)CCOCCn1c(C(C)C)cnc1SCC(=O)O.
What is the InChIKey of 2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is XZYPTZUQWJSYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-11(2)5-7-20-8-6-17-13(12(3)4)9-16-15(17)21-10-14(18)19/h9,11-12H,5-8,10H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 314.45 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylbutoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64865339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).