5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol

C8H11NO3S — CID 57165678

IUPAC5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(C(O)S)c1O
InChIInChI=1S/C8H11NO3S/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,8,10-13H,3H2,1H3
InChIKeyXWIDZRGTBQIMNZ-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.51
Rot. Bonds2

About 5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol

5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol (PubChem CID 57165678) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol
PubChem CID57165678
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(C(O)S)c1O
InChIInChI=1S/C8H11NO3S/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,8,10-13H,3H2,1H3
InChIKeyXWIDZRGTBQIMNZ-UHFFFAOYSA-N
XLogP0.51
TPSA73.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol (CID 57165678) is 5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol is Cc1ncc(CO)c(C(O)S)c1O.
What is the InChIKey of 5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol?
The InChIKey is XWIDZRGTBQIMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,8,10-13H,3H2,1H3.
What are the key properties of 5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol?
5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol has a molecular weight of 201.25 g/mol, XLogP of 0.51, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol is sourced from PubChem (CID 57165678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).