6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid

C13H20N2O3S — CID 14986213

IUPAC6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid
SMILESCc1nc(SCC(=O)CCCCC(=O)O)n(C)c1C
InChIInChI=1S/C13H20N2O3S/c1-9-10(2)15(3)13(14-9)19-8-11(16)6-4-5-7-12(17)18/h4-8H2,1-3H3,(H,17,18)
InChIKeyZJMRGIPFNJUWMO-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.34
Rot. Bonds8

About 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid

6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid (PubChem CID 14986213) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid.

Molecular Properties

Compound Name6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid
PubChem CID14986213
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid
SMILESCc1nc(SCC(=O)CCCCC(=O)O)n(C)c1C
InChIInChI=1S/C13H20N2O3S/c1-9-10(2)15(3)13(14-9)19-8-11(16)6-4-5-7-12(17)18/h4-8H2,1-3H3,(H,17,18)
InChIKeyZJMRGIPFNJUWMO-UHFFFAOYSA-N
XLogP2.34
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid?
The IUPAC name of 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid (CID 14986213) is 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid.
What is the SMILES notation for 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid?
The canonical SMILES for 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid is Cc1nc(SCC(=O)CCCCC(=O)O)n(C)c1C.
What is the InChIKey of 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid?
The InChIKey is ZJMRGIPFNJUWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-10(2)15(3)13(14-9)19-8-11(16)6-4-5-7-12(17)18/h4-8H2,1-3H3,(H,17,18).
What are the key properties of 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid?
6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid is sourced from PubChem (CID 14986213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).