4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one

C11H15NO3S — CID 58139381

IUPAC4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one
SMILESCc1ncc(CO)c(CCC(=O)CS)c1O
InChIInChI=1S/C11H15NO3S/c1-7-11(15)10(3-2-9(14)6-16)8(5-13)4-12-7/h4,13,15-16H,2-3,5-6H2,1H3
InChIKeyYSJSOWNPJMEBHJ-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.02
Rot. Bonds5

About 4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one

4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one (PubChem CID 58139381) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one.

Molecular Properties

Compound Name4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one
PubChem CID58139381
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one
SMILESCc1ncc(CO)c(CCC(=O)CS)c1O
InChIInChI=1S/C11H15NO3S/c1-7-11(15)10(3-2-9(14)6-16)8(5-13)4-12-7/h4,13,15-16H,2-3,5-6H2,1H3
InChIKeyYSJSOWNPJMEBHJ-UHFFFAOYSA-N
XLogP1.02
TPSA70.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methoxymethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171380537
ethane;5-(hydroxymethyl)-2-methyl-4-(methylaminomethyl)pyridin-3-ol
CID 144604155
ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
CID 71252994
1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone
CID 90678912
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-methylpropanamide;3-methylbutan-2-one
CID 158855996
2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-methylpropanamide
CID 116686347
5-(hydroxymethyl)-4-[(methoxyamino)methyl]-2-methylpyridin-3-ol
CID 116686483
4-[(2-hydroxyethylamino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 54137000
[6-methyl-5-sulfanyl-4-(sulfanylmethyl)-3-pyridinyl]methanol
CID 45096743
4-[(dimethylsulfamoylamino)methyl]-3-hydroxy-5-(hydroxymethyl)-2-methylpyridine
CID 5220876

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one?
The IUPAC name of 4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one (CID 58139381) is 4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one.
What is the SMILES notation for 4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one?
The canonical SMILES for 4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one is Cc1ncc(CO)c(CCC(=O)CS)c1O.
What is the InChIKey of 4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one?
The InChIKey is YSJSOWNPJMEBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7-11(15)10(3-2-9(14)6-16)8(5-13)4-12-7/h4,13,15-16H,2-3,5-6H2,1H3.
What are the key properties of 4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one?
4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one has a molecular weight of 241.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one is sourced from PubChem (CID 58139381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).