2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid

C15H26N2O2S — CID 81336824

IUPAC2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCC(C)n1c(C(C)(C)C)cnc1SCC(=O)O
InChIInChI=1S/C15H26N2O2S/c1-6-7-8-11(2)17-12(15(3,4)5)9-16-14(17)20-10-13(18)19/h9,11H,6-8,10H2,1-5H3,(H,18,19)
InChIKeyWHRAKSZRRSIXNF-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.11
Rot. Bonds7

About 2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid

2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid (PubChem CID 81336824) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid
PubChem CID81336824
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCC(C)n1c(C(C)(C)C)cnc1SCC(=O)O
InChIInChI=1S/C15H26N2O2S/c1-6-7-8-11(2)17-12(15(3,4)5)9-16-14(17)20-10-13(18)19/h9,11H,6-8,10H2,1-5H3,(H,18,19)
InChIKeyWHRAKSZRRSIXNF-UHFFFAOYSA-N
XLogP4.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-Propan-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 64863209
2-[5-Propan-2-yl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
CID 64864945
2-[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 64865522
2-[5-Tert-butyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336944
2-[5-Ethyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336945
2-[5-Tert-butyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
CID 81337101
2-[5-Ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
CID 81337182
2-[5-Tert-butyl-1-[2-(2,2-difluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 105918843
2-[1-[2-(2,2-Difluoroethoxy)ethyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 105918844
2-[4-Methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 105933253
2-[5-Ethyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 105933255
2-[5-Tert-butyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 105933257

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid (CID 81336824) is 2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid is CCCCC(C)n1c(C(C)(C)C)cnc1SCC(=O)O.
What is the InChIKey of 2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is WHRAKSZRRSIXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-6-7-8-11(2)17-12(15(3,4)5)9-16-14(17)20-10-13(18)19/h9,11H,6-8,10H2,1-5H3,(H,18,19).
What are the key properties of 2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid?
2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 298.45 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1-hexan-2-ylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 81336824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).