2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

C14H21NO4S — CID 63987360

IUPAC2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCC(O)COC(C)C)n1
InChIInChI=1S/C14H21NO4S/c1-8(2)19-6-11(16)7-20-13-12(14(17)18)9(3)5-10(4)15-13/h5,8,11,16H,6-7H2,1-4H3,(H,17,18)
InChIKeyNEVOSVNDBRTDMM-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.27
Rot. Bonds7

About 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid

2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 63987360) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID63987360
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(SCC(O)COC(C)C)n1
InChIInChI=1S/C14H21NO4S/c1-8(2)19-6-11(16)7-20-13-12(14(17)18)9(3)5-10(4)15-13/h5,8,11,16H,6-7H2,1-4H3,(H,17,18)
InChIKeyNEVOSVNDBRTDMM-UHFFFAOYSA-N
XLogP2.27
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 60704995
2-(ethoxymethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 65364374
2-(2-aminoethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 63653201
2-(2-ethoxyethylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60676413
4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 45292904
4,6-dimethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61230226
2-(3-fluoropropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 81105842
4,6-dimethyl-2-(2-propoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 106449560
4,6-dimethyl-2-(2-phenylsulfanylethylsulfanyl)pyridine-3-carboxylic acid
CID 61359522
2-(1-carboxypropylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 45305801

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid (CID 63987360) is 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(SCC(O)COC(C)C)n1.
What is the InChIKey of 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is NEVOSVNDBRTDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-8(2)19-6-11(16)7-20-13-12(14(17)18)9(3)5-10(4)15-13/h5,8,11,16H,6-7H2,1-4H3,(H,17,18).
What are the key properties of 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid?
2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 299.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanyl-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 63987360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).