2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid

C15H26N2O2S — CID 81337003

IUPAC2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCCC(CC)n1c(C(C)(C)C)cnc1SCC(=O)O
InChIInChI=1S/C15H26N2O2S/c1-6-8-11(7-2)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)
InChIKeyMRNAUDTXCHBCQQ-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.11
Rot. Bonds7

About 2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid

2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid (PubChem CID 81337003) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid
PubChem CID81337003
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCCC(CC)n1c(C(C)(C)C)cnc1SCC(=O)O
InChIInChI=1S/C15H26N2O2S/c1-6-8-11(7-2)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)
InChIKeyMRNAUDTXCHBCQQ-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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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid (CID 81337003) is 2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid is CCCC(CC)n1c(C(C)(C)C)cnc1SCC(=O)O.
What is the InChIKey of 2-(5-tert-butyl-1-hexan-3-ylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is MRNAUDTXCHBCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-6-8-11(7-2)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-3-ylimidazol-2-yl)sulfanylacetic acid?
2-(5-tert-butyl-1-hexan-3-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-3-ylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 81337003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).