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

C12H18N2O3S — CID 14986214

IUPAC5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid
SMILESCc1nc(SCC(=O)CCCC(=O)O)n(C)c1C
InChIInChI=1S/C12H18N2O3S/c1-8-9(2)14(3)12(13-8)18-7-10(15)5-4-6-11(16)17/h4-7H2,1-3H3,(H,16,17)
InChIKeyZLQTUAGNJQSJCR-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.95
Rot. Bonds7

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

5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid (PubChem CID 14986214) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid.

Molecular Properties

Compound Name5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid
PubChem CID14986214
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid
SMILESCc1nc(SCC(=O)CCCC(=O)O)n(C)c1C
InChIInChI=1S/C12H18N2O3S/c1-8-9(2)14(3)12(13-8)18-7-10(15)5-4-6-11(16)17/h4-7H2,1-3H3,(H,16,17)
InChIKeyZLQTUAGNJQSJCR-UHFFFAOYSA-N
XLogP1.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 6-oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoate
CID 9882734
Methyl 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoate
CID 14986212
6-Oxo-7-(1,4,5-trimethylimidazol-2-yl)sulfanylheptanoic acid
CID 14986213
1-(1,3,4,5-Tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one
CID 54472165
1-(1,3,4,5-Tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride
CID 88517591
1-(1,4,5-Trimethylimidazol-2-yl)sulfanyldecane-2,7-dione
CID 9818174
3-(1-Ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid
CID 28915474
3-(1,4,5-Trimethylimidazol-2-yl)sulfanylpropanoic acid
CID 28915476
2-(1-Ethyl-4,5-dimethylimidazol-2-yl)sulfanylpropanoic acid
CID 112450604
2-(1,4,5-Trimethylimidazol-2-yl)sulfanylpropanoic acid
CID 112450605

Frequently Asked Questions

What is the IUPAC name of 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid?
The IUPAC name of 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid (CID 14986214) is 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid.
What is the SMILES notation for 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid?
The canonical SMILES for 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid is Cc1nc(SCC(=O)CCCC(=O)O)n(C)c1C.
What is the InChIKey of 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid?
The InChIKey is ZLQTUAGNJQSJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-9(2)14(3)12(13-8)18-7-10(15)5-4-6-11(16)17/h4-7H2,1-3H3,(H,16,17).
What are the key properties of 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid?
5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-6-(1,4,5-trimethylimidazol-2-yl)sulfanylhexanoic acid is sourced from PubChem (CID 14986214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).