2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid

C15H24N2O2S — CID 106714503

IUPAC2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid
SMILESCc1nc(SCCCCC(C)(C)C(=O)O)nc(C)c1C
InChIInChI=1S/C15H24N2O2S/c1-10-11(2)16-14(17-12(10)3)20-9-7-6-8-15(4,5)13(18)19/h6-9H2,1-5H3,(H,18,19)
InChIKeyHYFLHHZPIJCGAI-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.78
Rot. Bonds7

About 2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid

2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid (PubChem CID 106714503) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid
PubChem CID106714503
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid
SMILESCc1nc(SCCCCC(C)(C)C(=O)O)nc(C)c1C
InChIInChI=1S/C15H24N2O2S/c1-10-11(2)16-14(17-12(10)3)20-9-7-6-8-15(4,5)13(18)19/h6-9H2,1-5H3,(H,18,19)
InChIKeyHYFLHHZPIJCGAI-UHFFFAOYSA-N
XLogP3.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.78
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 2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid?
The IUPAC name of 2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid (CID 106714503) is 2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid is Cc1nc(SCCCCC(C)(C)C(=O)O)nc(C)c1C.
What is the InChIKey of 2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid?
The InChIKey is HYFLHHZPIJCGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-10-11(2)16-14(17-12(10)3)20-9-7-6-8-15(4,5)13(18)19/h6-9H2,1-5H3,(H,18,19).
What are the key properties of 2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid?
2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid has a molecular weight of 296.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylhexanoic acid is sourced from PubChem (CID 106714503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).