6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid

C15H15NO2S — CID 82124063

IUPAC6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCc1ccc(-c2[nH]c(=S)c(C(=O)O)cc2C)cc1C
InChIInChI=1S/C15H15NO2S/c1-8-4-5-11(6-9(8)2)13-10(3)7-12(15(17)18)14(19)16-13/h4-7H,1-3H3,(H,16,19)(H,17,18)
InChIKeyHEYFBZWVXYOZHT-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.03
Rot. Bonds2

About 6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid

6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 82124063) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID82124063
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCc1ccc(-c2[nH]c(=S)c(C(=O)O)cc2C)cc1C
InChIInChI=1S/C15H15NO2S/c1-8-4-5-11(6-9(8)2)13-10(3)7-12(15(17)18)14(19)16-13/h4-7H,1-3H3,(H,16,19)(H,17,18)
InChIKeyHEYFBZWVXYOZHT-UHFFFAOYSA-N
XLogP4.03
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 94288954
6-(4-ethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 82124060
6-(2,5-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 82124065
6-(3,4-dimethylphenyl)-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
CID 116821494
5-(3,4-dimethylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 4715364
6-(3-fluorophenyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 114872883
6-(4-ethoxyphenyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 82124021
6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 82124062
5-(3,4-dimethylphenyl)-2,3-dimethoxybenzoic acid
CID 82107051
3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324812
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
4-(3,4-dimethylphenyl)-1,6-dimethyl-2-oxopyridine-3-carboxylic acid
CID 82123848

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 82124063) is 6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid is Cc1ccc(-c2[nH]c(=S)c(C(=O)O)cc2C)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is HEYFBZWVXYOZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-8-4-5-11(6-9(8)2)13-10(3)7-12(15(17)18)14(19)16-13/h4-7H,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 82124063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).