2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

C11H14FNO2S — CID 81105842

IUPAC2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCCCF)n1
InChIInChI=1S/C11H14FNO2S/c1-7-6-8(2)13-10(9(7)11(14)15)16-5-3-4-12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyKTUQCGRPQDMTBK-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.85
Rot. Bonds5

About 2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 81105842) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID81105842
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCCCF)n1
InChIInChI=1S/C11H14FNO2S/c1-7-6-8(2)13-10(9(7)11(14)15)16-5-3-4-12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyKTUQCGRPQDMTBK-UHFFFAOYSA-N
XLogP2.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.85
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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Related Compounds

2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
CID 61359522
2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60676413
4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 106449560
2-[2-(3-methoxypropoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 103177424
4,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]pyridine-3-carboxylic acid
CID 61492732
2-[3-(ethylamino)-3-oxopropyl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 55061386
2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 65364374
2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 79681818
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 61358163
4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 45292904

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (CID 81105842) is 2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCCCF)n1.
What is the InChIKey of 2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is KTUQCGRPQDMTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2S/c1-7-6-8(2)13-10(9(7)11(14)15)16-5-3-4-12/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 81105842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).