dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate

C16H15NO5S — CID 137402900

IUPACdimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(OS)cc2C)cc(C(=O)OC)n1
InChIInChI=1S/C16H15NO5S/c1-9-6-11(22-23)4-5-12(9)10-7-13(15(18)20-2)17-14(8-10)16(19)21-3/h4-8,23H,1-3H3
InChIKeyQQGYIWQHPHJNIS-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.85
Rot. Bonds4

About dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate

dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate (PubChem CID 137402900) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate
PubChem CID137402900
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Namedimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(OS)cc2C)cc(C(=O)OC)n1
InChIInChI=1S/C16H15NO5S/c1-9-6-11(22-23)4-5-12(9)10-7-13(15(18)20-2)17-14(8-10)16(19)21-3/h4-8,23H,1-3H3
InChIKeyQQGYIWQHPHJNIS-UHFFFAOYSA-N
XLogP2.85
TPSA74.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate
CID 154596901
dimethyl 4-(4-formamido-2-sulfanylphenyl)pyridine-2,6-dicarboxylate
CID 137402319
6-ethyl-4-(4-methoxy-2-methylphenyl)pyridine-2-carboxylic acid
CID 154596910
methyl 2-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxylate
CID 102184443
6-methoxycarbonyl-4-(2-methoxy-4-phenylmethoxyphenyl)pyridine-2-carboxylic acid
CID 67834275
dimethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 73212602
methyl 6-sulfanyloxynaphthalene-1-carboxylate
CID 143499050
methyl 6-acetyloxyquinoline-2-carboxylate
CID 90723488
dimethyl 4-pyrrolidin-1-ylpyridine-2,6-dicarboxylate
CID 138673928
methyl 5-(4-methoxy-2-methylphenyl)-4-methylthiophene-2-carboxylate
CID 66704223
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
methyl 3-methyl-5-(2-methylphenyl)benzoate
CID 158969225

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate (CID 137402900) is dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate is COC(=O)c1cc(-c2ccc(OS)cc2C)cc(C(=O)OC)n1.
What is the InChIKey of dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate?
The InChIKey is QQGYIWQHPHJNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-9-6-11(22-23)4-5-12(9)10-7-13(15(18)20-2)17-14(8-10)16(19)21-3/h4-8,23H,1-3H3.
What are the key properties of dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate?
dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate has a molecular weight of 333.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-methyl-4-sulfanyloxyphenyl)pyridine-2,6-dicarboxylate is sourced from PubChem (CID 137402900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).