2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide

C13H14BrNOS — CID 24892264

IUPAC2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide
SMILESC[n+]1cccc(O)c1SCc1ccccc1.[Br-]
InChIInChI=1S/C13H13NOS.BrH/c1-14-9-5-8-12(15)13(14)16-10-11-6-3-2-4-7-11;/h2-9H,10H2,1H3;1H
InChIKeyHQXJWVLMIONELE-UHFFFAOYSA-N
MW312.23 g/mol
LogP-0.49
Rot. Bonds3

About 2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide

2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide (PubChem CID 24892264) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide.

Molecular Properties

Compound Name2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide
PubChem CID24892264
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide
SMILESC[n+]1cccc(O)c1SCc1ccccc1.[Br-]
InChIInChI=1S/C13H13NOS.BrH/c1-14-9-5-8-12(15)13(14)16-10-11-6-3-2-4-7-11;/h2-9H,10H2,1H3;1H
InChIKeyHQXJWVLMIONELE-UHFFFAOYSA-N
XLogP-0.49
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide?
The IUPAC name of 2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide (CID 24892264) is 2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide.
What is the SMILES notation for 2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide?
The canonical SMILES for 2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide is C[n+]1cccc(O)c1SCc1ccccc1.[Br-].
What is the InChIKey of 2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide?
The InChIKey is HQXJWVLMIONELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS.BrH/c1-14-9-5-8-12(15)13(14)16-10-11-6-3-2-4-7-11;/h2-9H,10H2,1H3;1H.
What are the key properties of 2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide?
2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide has a molecular weight of 312.23 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-methylpyridin-1-ium-3-ol bromide is sourced from PubChem (CID 24892264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).