4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid

C15H16N2O3S — CID 62304780

IUPAC4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
SMILESCc1cc(C)nc(SCCOc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H16N2O3S/c1-10-9-11(2)17-15(16-10)21-8-7-20-13-5-3-12(4-6-13)14(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyHBBDXBSYAKXRJQ-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.96
Rot. Bonds6

About 4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid

4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid (PubChem CID 62304780) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
PubChem CID62304780
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid
SMILESCc1cc(C)nc(SCCOc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H16N2O3S/c1-10-9-11(2)17-15(16-10)21-8-7-20-13-5-3-12(4-6-13)14(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyHBBDXBSYAKXRJQ-UHFFFAOYSA-N
XLogP2.96
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.96
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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Related Compounds

4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 28916149
6-methyl-2-(2-phenoxyethylsulfanyl)pyrimidin-4-amine
CID 47110969
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoic acid
CID 113431641
4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline
CID 62304959
4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid
CID 79129606
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38572750
2-(2-methoxyethylsulfanyl)-4,6-dimethylpyrimidine
CID 4204325
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid?
The IUPAC name of 4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid (CID 62304780) is 4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid is Cc1cc(C)nc(SCCOc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid?
The InChIKey is HBBDXBSYAKXRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-9-11(2)17-15(16-10)21-8-7-20-13-5-3-12(4-6-13)14(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid?
4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 62304780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).