2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid

C12H20N2O2S — CID 54950333

IUPAC2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCC(C)n1ccnc1SCC(=O)O
InChIInChI=1S/C12H20N2O2S/c1-3-4-5-6-10(2)14-8-7-13-12(14)17-9-11(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyCUQRGGIHWTWJRH-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.20
Rot. Bonds8

About 2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid

2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid (PubChem CID 54950333) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid
PubChem CID54950333
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid
SMILESCCCCCC(C)n1ccnc1SCC(=O)O
InChIInChI=1S/C12H20N2O2S/c1-3-4-5-6-10(2)14-8-7-13-12(14)17-9-11(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)
InChIKeyCUQRGGIHWTWJRH-UHFFFAOYSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid (CID 54950333) is 2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid is CCCCCC(C)n1ccnc1SCC(=O)O.
What is the InChIKey of 2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid?
The InChIKey is CUQRGGIHWTWJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-4-5-6-10(2)14-8-7-13-12(14)17-9-11(15)16/h7-8,10H,3-6,9H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid?
2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid has a molecular weight of 256.37 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-heptan-2-ylimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 54950333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).