6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid

C12H17NO3S — CID 107753200

IUPAC6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid
SMILESCCCCCS(=O)Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H17NO3S/c1-2-3-4-7-17(16)9-11-6-5-10(8-13-11)12(14)15/h5-6,8H,2-4,7,9H2,1H3,(H,14,15)
InChIKeyHGZQTGFUAGMHTO-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.22
Rot. Bonds7

About 6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid

6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid (PubChem CID 107753200) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid
PubChem CID107753200
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid
SMILESCCCCCS(=O)Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C12H17NO3S/c1-2-3-4-7-17(16)9-11-6-5-10(8-13-11)12(14)15/h5-6,8H,2-4,7,9H2,1H3,(H,14,15)
InChIKeyHGZQTGFUAGMHTO-UHFFFAOYSA-N
XLogP2.22
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.22
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 6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid (CID 107753200) is 6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid is CCCCCS(=O)Cc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid?
The InChIKey is HGZQTGFUAGMHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-3-4-7-17(16)9-11-6-5-10(8-13-11)12(14)15/h5-6,8H,2-4,7,9H2,1H3,(H,14,15).
What are the key properties of 6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid?
6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pentylsulfinylmethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 107753200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).