1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid

C10H15NO5S — CID 20562263

IUPAC1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid
SMILESCCn1c(O)c(C(C)S(=O)(=O)O)c(C)cc1=O
InChIInChI=1S/C10H15NO5S/c1-4-11-8(12)5-6(2)9(10(11)13)7(3)17(14,15)16/h5,7,13H,4H2,1-3H3,(H,14,15,16)
InChIKeyYAFCYNPYNGOVAB-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.83
Rot. Bonds3

About 1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid

1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid (PubChem CID 20562263) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid
PubChem CID20562263
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid
SMILESCCn1c(O)c(C(C)S(=O)(=O)O)c(C)cc1=O
InChIInChI=1S/C10H15NO5S/c1-4-11-8(12)5-6(2)9(10(11)13)7(3)17(14,15)16/h5,7,13H,4H2,1-3H3,(H,14,15,16)
InChIKeyYAFCYNPYNGOVAB-UHFFFAOYSA-N
XLogP0.83
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid?
The IUPAC name of 1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid (CID 20562263) is 1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid.
What is the SMILES notation for 1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid?
The canonical SMILES for 1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid is CCn1c(O)c(C(C)S(=O)(=O)O)c(C)cc1=O.
What is the InChIKey of 1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid?
The InChIKey is YAFCYNPYNGOVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-4-11-8(12)5-6(2)9(10(11)13)7(3)17(14,15)16/h5,7,13H,4H2,1-3H3,(H,14,15,16).
What are the key properties of 1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid?
1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid has a molecular weight of 261.30 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)ethanesulfonic acid is sourced from PubChem (CID 20562263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).