2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid

C13H19NO3S — CID 113380405

IUPAC2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid
SMILESCCCc1cc(C(=O)O)cc(SCCCOC)n1
InChIInChI=1S/C13H19NO3S/c1-3-5-11-8-10(13(15)16)9-12(14-11)18-7-4-6-17-2/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyVOTXXQBLGIBKMM-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.86
Rot. Bonds8

About 2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid

2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid (PubChem CID 113380405) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid
PubChem CID113380405
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid
SMILESCCCc1cc(C(=O)O)cc(SCCCOC)n1
InChIInChI=1S/C13H19NO3S/c1-3-5-11-8-10(13(15)16)9-12(14-11)18-7-4-6-17-2/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyVOTXXQBLGIBKMM-UHFFFAOYSA-N
XLogP2.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-6-propylpyridine-4-carboxylic acid
CID 113380394
2-(1-methylpyrazol-4-yl)sulfanyl-6-propylpyridine-4-carboxylic acid
CID 113380392
2-(4-propan-2-yloxybutylamino)-6-propylpyridine-4-carboxylic acid
CID 106003855
2-propyl-6-(3,3,3-trifluoropropoxy)pyridine-4-carboxylic acid
CID 113379652
N-ethyl-6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine
CID 115916062
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
2-ethyl-6-[2-(2-methoxyethoxy)ethoxy]pyridine-4-carboxylic acid
CID 104560469
N-ethyl-6-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775212
4-chloro-6-(3-methoxypropylsulfanyl)-2-methylpyrimidine
CID 63856300
6-(3-methoxypropylsulfanyl)-2-phenylpyrimidin-4-amine
CID 112559946
2-chloro-6-pentylpyridine-4-carboxylic acid
CID 165460314
2-(3-methylpentan-3-ylamino)-6-propylpyridine-4-carboxylic acid
CID 106329999

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid?
The IUPAC name of 2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid (CID 113380405) is 2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid is CCCc1cc(C(=O)O)cc(SCCCOC)n1.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid?
The InChIKey is VOTXXQBLGIBKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-5-11-8-10(13(15)16)9-12(14-11)18-7-4-6-17-2/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid?
2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)-6-propylpyridine-4-carboxylic acid is sourced from PubChem (CID 113380405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).