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

C14H24N2O2S — CID 64863206

IUPAC2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCCC(CC)n1c(C(C)C)cnc1SCC(=O)O
InChIInChI=1S/C14H24N2O2S/c1-5-7-11(6-2)16-12(10(3)4)8-15-14(16)19-9-13(17)18/h8,10-11H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyOPKAIVGJZXHLFK-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.93
Rot. Bonds8

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

2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid (PubChem CID 64863206) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
PubChem CID64863206
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCCC(CC)n1c(C(C)C)cnc1SCC(=O)O
InChIInChI=1S/C14H24N2O2S/c1-5-7-11(6-2)16-12(10(3)4)8-15-14(16)19-9-13(17)18/h8,10-11H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyOPKAIVGJZXHLFK-UHFFFAOYSA-N
XLogP3.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid (CID 64863206) is 2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid is CCCC(CC)n1c(C(C)C)cnc1SCC(=O)O.
What is the InChIKey of 2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is OPKAIVGJZXHLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-5-7-11(6-2)16-12(10(3)4)8-15-14(16)19-9-13(17)18/h8,10-11H,5-7,9H2,1-4H3,(H,17,18).
What are the key properties of 2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid?
2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 284.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 64863206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).