S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate

C10H14N2O2S — CID 28547

IUPACS-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate
SMILESCC(=O)SCc1cnc(C)c(O)c1CN
InChIInChI=1S/C10H14N2O2S/c1-6-10(14)9(3-11)8(4-12-6)5-15-7(2)13/h4,14H,3,5,11H2,1-2H3
InChIKeyWFDOUHNPFWCKBQ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.33
Rot. Bonds3

About S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate

S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate (PubChem CID 28547) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate
PubChem CID28547
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC NameS-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate
SMILESCC(=O)SCc1cnc(C)c(O)c1CN
InChIInChI=1S/C10H14N2O2S/c1-6-10(14)9(3-11)8(4-12-6)5-15-7(2)13/h4,14H,3,5,11H2,1-2H3
InChIKeyWFDOUHNPFWCKBQ-UHFFFAOYSA-N
XLogP1.33
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 1052
Pyridoxamine, dihydrochloride
CID 10664
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CID 11205997
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5-(Hydroxymethyl)-2-methyl-4-(sulfanylmethyl)pyridin-3-ol hydrochloride
CID 200230
2-[3-Hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
CID 353316
Tamitinol
CID 3085156
Pyridoxamine hydrochloride
CID 216452
Pyridoxamin-5-thioacetate hydrobromide
CID 28546
Pyridoxine 5-thioacetate
CID 30855
5-Hydroxy-4-(mercaptomethyl)-6-methyl-3-pyridinemethanol
CID 83834
4',5'-Dithiopyridoxine
CID 96027

Frequently Asked Questions

What is the IUPAC name of S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate?
The IUPAC name of S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate (CID 28547) is S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate is CC(=O)SCc1cnc(C)c(O)c1CN.
What is the InChIKey of S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate?
The InChIKey is WFDOUHNPFWCKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-6-10(14)9(3-11)8(4-12-6)5-15-7(2)13/h4,14H,3,5,11H2,1-2H3.
What are the key properties of S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate?
S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate has a molecular weight of 226.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate is sourced from PubChem (CID 28547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).