[5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide

C10H15BrN2O2S — CID 28546

IUPAC[5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide
SMILESCC(=O)SCc1cnc(C)c(O)c1C[NH3+].[Br-]
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
LogP-2.38
Rot. Bonds3

About [5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide

[5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide (PubChem CID 28546) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is [5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide.

Molecular Properties

Compound Name[5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide
PubChem CID28546
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name[5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide
SMILESCC(=O)SCc1cnc(C)c(O)c1C[NH3+].[Br-]
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
XLogP-2.38
TPSA77.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide?
The IUPAC name of [5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide (CID 28546) is [5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide.
What is the SMILES notation for [5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide?
The canonical SMILES for [5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide is CC(=O)SCc1cnc(C)c(O)c1C[NH3+].[Br-].
What is the InChIKey of [5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide?
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 [5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide?
[5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide has a molecular weight of 307.21 g/mol, XLogP of -2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetylsulfanylmethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylazanium bromide is sourced from PubChem (CID 28546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).