2-pentylsulfanylpyridine-3-carboxylic acid

C11H15NO2S — CID 2774528

IUPAC2-pentylsulfanylpyridine-3-carboxylic acid
SMILESCCCCCSc1ncccc1C(=O)O
InChIInChI=1S/C11H15NO2S/c1-2-3-4-8-15-10-9(11(13)14)6-5-7-12-10/h5-7H,2-4,8H2,1H3,(H,13,14)
InChIKeyKBLCPQKUAQPOQS-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.06
Rot. Bonds6

About 2-pentylsulfanylpyridine-3-carboxylic acid

2-pentylsulfanylpyridine-3-carboxylic acid (PubChem CID 2774528) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-pentylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-pentylsulfanylpyridine-3-carboxylic acid
PubChem CID2774528
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-pentylsulfanylpyridine-3-carboxylic acid
SMILESCCCCCSc1ncccc1C(=O)O
InChIInChI=1S/C11H15NO2S/c1-2-3-4-8-15-10-9(11(13)14)6-5-7-12-10/h5-7H,2-4,8H2,1H3,(H,13,14)
InChIKeyKBLCPQKUAQPOQS-UHFFFAOYSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-pentylsulfanylpyridine-3-carboxylic acid (CID 2774528) is 2-pentylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-pentylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-pentylsulfanylpyridine-3-carboxylic acid is CCCCCSc1ncccc1C(=O)O.
What is the InChIKey of 2-pentylsulfanylpyridine-3-carboxylic acid?
The InChIKey is KBLCPQKUAQPOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-3-4-8-15-10-9(11(13)14)6-5-7-12-10/h5-7H,2-4,8H2,1H3,(H,13,14).
What are the key properties of 2-pentylsulfanylpyridine-3-carboxylic acid?
2-pentylsulfanylpyridine-3-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2774528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).