2-propylsulfanylpyridine-3-carboxylic acid

C9H11NO2S — CID 2774526

IUPAC2-propylsulfanylpyridine-3-carboxylic acid
SMILESCCCSc1ncccc1C(=O)O
InChIInChI=1S/C9H11NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)
InChIKeyCSMDLVRDBYKTAH-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.28
Rot. Bonds4

About 2-propylsulfanylpyridine-3-carboxylic acid

2-propylsulfanylpyridine-3-carboxylic acid (PubChem CID 2774526) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 2-propylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-propylsulfanylpyridine-3-carboxylic acid
PubChem CID2774526
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name2-propylsulfanylpyridine-3-carboxylic acid
SMILESCCCSc1ncccc1C(=O)O
InChIInChI=1S/C9H11NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)
InChIKeyCSMDLVRDBYKTAH-UHFFFAOYSA-N
XLogP2.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-propylsulfanylpyridine-3-carboxylic acid (CID 2774526) is 2-propylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-propylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-propylsulfanylpyridine-3-carboxylic acid is CCCSc1ncccc1C(=O)O.
What is the InChIKey of 2-propylsulfanylpyridine-3-carboxylic acid?
The InChIKey is CSMDLVRDBYKTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12).
What are the key properties of 2-propylsulfanylpyridine-3-carboxylic acid?
2-propylsulfanylpyridine-3-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2774526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).