2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

C12H15NO4S — CID 45305801

IUPAC2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCC(Sc1nc(C)cc(C)c1C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-4-8(11(14)15)18-10-9(12(16)17)6(2)5-7(3)13-10/h5,8H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyAZTSJOOEOSYVII-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.35
Rot. Bonds5

About 2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid

2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 45305801) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID45305801
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCC(Sc1nc(C)cc(C)c1C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-4-8(11(14)15)18-10-9(12(16)17)6(2)5-7(3)13-10/h5,8H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyAZTSJOOEOSYVII-UHFFFAOYSA-N
XLogP2.35
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60675395
2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 65364374
2-(1-cyanoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 45289360
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 79681818
4-(1-carboxypropylsulfanyl)-2-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 64667300
2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 60675441
4,6-dimethyl-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 54896310
2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60676413
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 61358163
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81105842

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (CID 45305801) is 2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is CCC(Sc1nc(C)cc(C)c1C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is AZTSJOOEOSYVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-4-8(11(14)15)18-10-9(12(16)17)6(2)5-7(3)13-10/h5,8H,4H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 45305801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).