2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid

C14H13NO2S — CID 757777

IUPAC2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccc(CSc2ncccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO2S/c1-10-4-6-11(7-5-10)9-18-13-12(14(16)17)3-2-8-15-13/h2-8H,9H2,1H3,(H,16,17)
InChIKeyQDRJTMPQOBMARA-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.38
Rot. Bonds4

About 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 757777) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID757777
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCc1ccc(CSc2ncccc2C(=O)O)cc1
InChIInChI=1S/C14H13NO2S/c1-10-4-6-11(7-5-10)9-18-13-12(14(16)17)3-2-8-15-13/h2-8H,9H2,1H3,(H,16,17)
InChIKeyQDRJTMPQOBMARA-UHFFFAOYSA-N
XLogP3.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 757777) is 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid is Cc1ccc(CSc2ncccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is QDRJTMPQOBMARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-10-4-6-11(7-5-10)9-18-13-12(14(16)17)3-2-8-15-13/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 757777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).