2-benzylsulfanylpyridin-1-ium-3-ol bromide

C12H12BrNOS — CID 24892257

IUPAC2-benzylsulfanylpyridin-1-ium-3-ol bromide
SMILESOc1ccc[nH+]c1SCc1ccccc1.[Br-]
InChIInChI=1S/C12H11NOS.BrH/c14-11-7-4-8-13-12(11)15-9-10-5-2-1-3-6-10;/h1-8,14H,9H2;1H
InChIKeyUOVQKTNVIOONQW-UHFFFAOYSA-N
MW298.21 g/mol
LogP-0.50
Rot. Bonds3

About 2-benzylsulfanylpyridin-1-ium-3-ol bromide

2-benzylsulfanylpyridin-1-ium-3-ol bromide (PubChem CID 24892257) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is 2-benzylsulfanylpyridin-1-ium-3-ol bromide.

Molecular Properties

Compound Name2-benzylsulfanylpyridin-1-ium-3-ol bromide
PubChem CID24892257
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name2-benzylsulfanylpyridin-1-ium-3-ol bromide
SMILESOc1ccc[nH+]c1SCc1ccccc1.[Br-]
InChIInChI=1S/C12H11NOS.BrH/c14-11-7-4-8-13-12(11)15-9-10-5-2-1-3-6-10;/h1-8,14H,9H2;1H
InChIKeyUOVQKTNVIOONQW-UHFFFAOYSA-N
XLogP-0.50
TPSA34.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylpyridin-1-ium-3-ol bromide?
The IUPAC name of 2-benzylsulfanylpyridin-1-ium-3-ol bromide (CID 24892257) is 2-benzylsulfanylpyridin-1-ium-3-ol bromide.
What is the SMILES notation for 2-benzylsulfanylpyridin-1-ium-3-ol bromide?
The canonical SMILES for 2-benzylsulfanylpyridin-1-ium-3-ol bromide is Oc1ccc[nH+]c1SCc1ccccc1.[Br-].
What is the InChIKey of 2-benzylsulfanylpyridin-1-ium-3-ol bromide?
The InChIKey is UOVQKTNVIOONQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS.BrH/c14-11-7-4-8-13-12(11)15-9-10-5-2-1-3-6-10;/h1-8,14H,9H2;1H.
What are the key properties of 2-benzylsulfanylpyridin-1-ium-3-ol bromide?
2-benzylsulfanylpyridin-1-ium-3-ol bromide has a molecular weight of 298.21 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylpyridin-1-ium-3-ol bromide is sourced from PubChem (CID 24892257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).