6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid

C15H15NO2S — CID 82124062

IUPAC6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCC(C)c1ccc(-c2ccc(C(=O)O)c(=S)[nH]2)cc1
InChIInChI=1S/C15H15NO2S/c1-9(2)10-3-5-11(6-4-10)13-8-7-12(15(17)18)14(19)16-13/h3-9H,1-2H3,(H,16,19)(H,17,18)
InChIKeyDZHUHLCNUXJKNU-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.23
Rot. Bonds3

About 6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid

6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 82124062) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID82124062
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCC(C)c1ccc(-c2ccc(C(=O)O)c(=S)[nH]2)cc1
InChIInChI=1S/C15H15NO2S/c1-9(2)10-3-5-11(6-4-10)13-8-7-12(15(17)18)14(19)16-13/h3-9H,1-2H3,(H,16,19)(H,17,18)
InChIKeyDZHUHLCNUXJKNU-UHFFFAOYSA-N
XLogP4.23
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.23
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-ethoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 94283856
3-(2-hydroxypropan-2-yl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one
CID 82520467
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 129283446
2-iodo-4-propan-2-ylbenzoic acid
CID 131312155
3-(hydroxymethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one
CID 82520486
5-(4-butan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82089274
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
3-(bromomethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one
CID 82520471
2-[5-(4-propan-2-ylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 116878737
6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 94288954
2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026

Frequently Asked Questions

What is the IUPAC name of 6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 82124062) is 6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid is CC(C)c1ccc(-c2ccc(C(=O)O)c(=S)[nH]2)cc1.
What is the InChIKey of 6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is DZHUHLCNUXJKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-9(2)10-3-5-11(6-4-10)13-8-7-12(15(17)18)14(19)16-13/h3-9H,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 82124062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).