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

C13H10ClNO2S — CID 94288954

IUPAC6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(=S)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2S/c1-7-6-10(13(16)17)12(18)15-11(7)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,18)(H,16,17)
InChIKeyYFBCBJUAENJTGU-UHFFFAOYSA-N
MW279.75 g/mol
LogP4.07
Rot. Bonds2

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

6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 94288954) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID94288954
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(=S)[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClNO2S/c1-7-6-10(13(16)17)12(18)15-11(7)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,18)(H,16,17)
InChIKeyYFBCBJUAENJTGU-UHFFFAOYSA-N
XLogP4.07
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 54.07
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-(3,4-dimethylphenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 82124063
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-(4-chlorophenyl)-5-methyl-2-(methylamino)pyridine-3-carboxylic acid
CID 94285501
6-(4-ethoxyphenyl)-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 82124021
3-(4-chlorophenyl)-5-methyl-2H-isoindole-1-carboxylic acid
CID 22755951
4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
CID 160911863
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
6-(4-propan-2-ylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 82124062
5-(3-chloro-4-fluorophenyl)-2,4-dimethylbenzoic acid
CID 107515684
5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 145411084

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 94288954) is 6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid is Cc1cc(C(=O)O)c(=S)[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is YFBCBJUAENJTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c1-7-6-10(13(16)17)12(18)15-11(7)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,18)(H,16,17).
What are the key properties of 6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 279.75 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 94288954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).