4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid

C19H15NO2S — CID 166422826

IUPAC4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2cc(-c3ccccc3)ccn2)cc1
InChIInChI=1S/C19H15NO2S/c21-19(22)16-8-6-14(7-9-16)13-23-18-12-17(10-11-20-18)15-4-2-1-3-5-15/h1-12H,13H2,(H,21,22)
InChIKeyXKGHLOIBNZODSF-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.74
Rot. Bonds5

About 4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid

4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid (PubChem CID 166422826) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
PubChem CID166422826
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2cc(-c3ccccc3)ccn2)cc1
InChIInChI=1S/C19H15NO2S/c21-19(22)16-8-6-14(7-9-16)13-23-18-12-17(10-11-20-18)15-4-2-1-3-5-15/h1-12H,13H2,(H,21,22)
InChIKeyXKGHLOIBNZODSF-UHFFFAOYSA-N
XLogP4.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61301082
2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468
4-(2-fluoro-4-pyridinyl)benzoic acid
CID 155289889
4-(quinazolin-4-ylsulfanylmethyl)benzoic acid
CID 60625185
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 62469621
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61300873
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 55040990
N-(3-phenylphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 20597650

Frequently Asked Questions

What is the IUPAC name of 4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid (CID 166422826) is 4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2cc(-c3ccccc3)ccn2)cc1.
What is the InChIKey of 4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The InChIKey is XKGHLOIBNZODSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c21-19(22)16-8-6-14(7-9-16)13-23-18-12-17(10-11-20-18)15-4-2-1-3-5-15/h1-12H,13H2,(H,21,22).
What are the key properties of 4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid has a molecular weight of 321.40 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 166422826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).