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

C11H15NO4S — CID 79681818

IUPAC2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCC(O)CO)n1
InChIInChI=1S/C11H15NO4S/c1-6-3-7(2)12-10(9(6)11(15)16)17-5-8(14)4-13/h3,8,13-14H,4-5H2,1-2H3,(H,15,16)
InChIKeyJBSFRSOLFYBRKZ-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.84
Rot. Bonds5

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

2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 79681818) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID79681818
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCC(O)CO)n1
InChIInChI=1S/C11H15NO4S/c1-6-3-7(2)12-10(9(6)11(15)16)17-5-8(14)4-13/h3,8,13-14H,4-5H2,1-2H3,(H,15,16)
InChIKeyJBSFRSOLFYBRKZ-UHFFFAOYSA-N
XLogP0.84
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 63987360
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
CID 61358163
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
4,6-dimethyl-2-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 65364374
4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 45292904
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81105842
4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
CID 61359522
2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 45305801
4,6-dimethyl-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 54896310
2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60676413
4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61230226

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid (CID 79681818) is 2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCC(O)CO)n1.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is JBSFRSOLFYBRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-6-3-7(2)12-10(9(6)11(15)16)17-5-8(14)4-13/h3,8,13-14H,4-5H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid?
2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 79681818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).