2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid

C10H13NO3S — CID 66104811

IUPAC2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
SMILESCC(CCO)Sc1ncccc1C(=O)O
InChIInChI=1S/C10H13NO3S/c1-7(4-6-12)15-9-8(10(13)14)3-2-5-11-9/h2-3,5,7,12H,4,6H2,1H3,(H,13,14)
InChIKeyDNNBRMBSWDGLPS-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.64
Rot. Bonds5

About 2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid

2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 66104811) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
PubChem CID66104811
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid
SMILESCC(CCO)Sc1ncccc1C(=O)O
InChIInChI=1S/C10H13NO3S/c1-7(4-6-12)15-9-8(10(13)14)3-2-5-11-9/h2-3,5,7,12H,4,6H2,1H3,(H,13,14)
InChIKeyDNNBRMBSWDGLPS-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methyl-2-pyridinyl)sulfanyl]butan-1-ol
CID 66136520
2-[4-(4-fluorophenyl)butan-2-ylsulfanyl]pyridine-3-carboxylic acid
CID 67521711
3-[[3-[(tert-butylamino)methyl]-2-pyridinyl]sulfanyl]butan-1-ol
CID 114057304
2-amino-3-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 115547675
2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylic acid
CID 43088963
2-(2-hydroxy-2,3-dimethylbutyl)sulfanylpyridine-3-carboxylic acid
CID 114491383
2-(propyldisulfanyl)pyridine-3-carboxylic acid
CID 86193847
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
2-(2,2,3,3-tetrafluoropropylsulfanyl)pyridine-3-carboxylic acid
CID 46398493
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
CID 165344033

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid (CID 66104811) is 2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid is CC(CCO)Sc1ncccc1C(=O)O.
What is the InChIKey of 2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is DNNBRMBSWDGLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-7(4-6-12)15-9-8(10(13)14)3-2-5-11-9/h2-3,5,7,12H,4,6H2,1H3,(H,13,14).
What are the key properties of 2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid?
2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutan-2-ylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 66104811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).