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

C10H15BrN2O2S — CID 138398282

IUPACS-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide
SMILESBr.CC(=O)SCc1cnc(C)c(O)c1CN
InChIInChI=1S/C10H14N2O2S.BrH/c1-6-10(14)9(3-11)8(4-12-6)5-15-7(2)13;/h4,14H,3,5,11H2,1-2H3;1H
InChIKeyJGKCCMMOAZUVLK-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.91
Rot. Bonds3

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

S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide (PubChem CID 138398282) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide.

Molecular Properties

Compound NameS-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide
PubChem CID138398282
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC NameS-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide
SMILESBr.CC(=O)SCc1cnc(C)c(O)c1CN
InChIInChI=1S/C10H14N2O2S.BrH/c1-6-10(14)9(3-11)8(4-12-6)5-15-7(2)13;/h4,14H,3,5,11H2,1-2H3;1H
InChIKeyJGKCCMMOAZUVLK-UHFFFAOYSA-N
XLogP1.91
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide?
The IUPAC name of S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide (CID 138398282) is S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide.
What is the SMILES notation for S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide?
The canonical SMILES for S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide is Br.CC(=O)SCc1cnc(C)c(O)c1CN.
What is the InChIKey of S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide?
The InChIKey is JGKCCMMOAZUVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S.BrH/c1-6-10(14)9(3-11)8(4-12-6)5-15-7(2)13;/h4,14H,3,5,11H2,1-2H3;1H.
What are the key properties of S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide?
S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate;hydrobromide has a molecular weight of 307.21 g/mol, XLogP of 1.91, 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;hydrobromide is sourced from PubChem (CID 138398282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).