2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid

C13H20N2O2S — CID 106714473

IUPAC2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
SMILESCc1ccnc(SCCCCC(C)(C)C(=O)O)n1
InChIInChI=1S/C13H20N2O2S/c1-10-6-8-14-12(15-10)18-9-5-4-7-13(2,3)11(16)17/h6,8H,4-5,7,9H2,1-3H3,(H,16,17)
InChIKeyLUOXLXONDXWFFD-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.16
Rot. Bonds7

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

2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid (PubChem CID 106714473) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
PubChem CID106714473
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
SMILESCc1ccnc(SCCCCC(C)(C)C(=O)O)n1
InChIInChI=1S/C13H20N2O2S/c1-10-6-8-14-12(15-10)18-9-5-4-7-13(2,3)11(16)17/h6,8H,4-5,7,9H2,1-3H3,(H,16,17)
InChIKeyLUOXLXONDXWFFD-UHFFFAOYSA-N
XLogP3.16
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.16
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-methylpyrimidin-2-yl)sulfanylhexanoic acid?
The IUPAC name of 2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid (CID 106714473) is 2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid is Cc1ccnc(SCCCCC(C)(C)C(=O)O)n1.
What is the InChIKey of 2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid?
The InChIKey is LUOXLXONDXWFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-6-8-14-12(15-10)18-9-5-4-7-13(2,3)11(16)17/h6,8H,4-5,7,9H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid?
2,2-dimethyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.16, 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-methylpyrimidin-2-yl)sulfanylhexanoic acid is sourced from PubChem (CID 106714473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).