5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid

C10H13NO3S — CID 115491251

IUPAC5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid
SMILESCC(CO)CSc1ccc(C(=O)O)nc1
InChIInChI=1S/C10H13NO3S/c1-7(5-12)6-15-8-2-3-9(10(13)14)11-4-8/h2-4,7,12H,5-6H2,1H3,(H,13,14)
InChIKeyGQQTZPOHGDQIKC-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.50
Rot. Bonds5

About 5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid

5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 115491251) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid
PubChem CID115491251
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid
SMILESCC(CO)CSc1ccc(C(=O)O)nc1
InChIInChI=1S/C10H13NO3S/c1-7(5-12)6-15-8-2-3-9(10(13)14)11-4-8/h2-4,7,12H,5-6H2,1H3,(H,13,14)
InChIKeyGQQTZPOHGDQIKC-UHFFFAOYSA-N
XLogP1.50
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methylbutylsulfanyl)pyridine-2-carboxylic acid
CID 107747326
1-[5-(3-hydroxy-2-methylpropyl)sulfanyl-2-pyridinyl]propan-1-one
CID 112584006
5-butan-2-ylsulfanylpyridine-2-carboxylic acid
CID 115491202
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 104501169
3-(4-amino-3-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 66103746
5-[methyl(1-methylsulfanylpropan-2-yl)amino]pyridine-2-carboxylic acid
CID 104638983
4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
CID 66105298
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
5-[bis(4-methylphenyl)methyl]pyridine-2-carboxylic acid
CID 22748807
5-(4-fluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 115491187
5-(3-hydroxy-2-methylpropyl)sulfanylfuran-2-carboxylic acid
CID 66104193
5-(4-hydroxybutan-2-ylamino)pyridine-2-carboxylic acid
CID 83186758

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid (CID 115491251) is 5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid is CC(CO)CSc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is GQQTZPOHGDQIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7(5-12)6-15-8-2-3-9(10(13)14)11-4-8/h2-4,7,12H,5-6H2,1H3,(H,13,14).
What are the key properties of 5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid?
5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-2-methylpropyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 115491251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).