2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid

C14H13NO2S — CID 888706

IUPAC2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCCc1ccccc1
InChIInChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17)
InChIKeyUZERZZRWECLIKE-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.11
Rot. Bonds5

About 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid

2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 888706) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID888706
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCCc1ccccc1
InChIInChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17)
InChIKeyUZERZZRWECLIKE-UHFFFAOYSA-N
XLogP3.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid (CID 888706) is 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCCc1ccccc1.
What is the InChIKey of 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is UZERZZRWECLIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17).
What are the key properties of 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid?
2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 888706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).