1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone

C13H11BrNOS+ — CID 2133722

IUPAC1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone
SMILESO=C(CS[n+]1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrNOS/c14-12-6-4-11(5-7-12)13(16)10-17-15-8-2-1-3-9-15/h1-9H,10H2/q+1
InChIKeyBVRWXBKTBCNOKI-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.12
Rot. Bonds4

About 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone

1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone (PubChem CID 2133722) has the molecular formula C13H11BrNOS+ and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone
PubChem CID2133722
Molecular FormulaC13H11BrNOS+
Molecular Weight309.21 g/mol
Exact Mass307.97
IUPAC Name1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone
SMILESO=C(CS[n+]1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrNOS/c14-12-6-4-11(5-7-12)13(16)10-17-15-8-2-1-3-9-15/h1-9H,10H2/q+1
InChIKeyBVRWXBKTBCNOKI-UHFFFAOYSA-N
XLogP3.12
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-2-tritylsulfanylethanone
CID 4063241
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CID 4644017
benzene;1-(4-bromophenyl)ethanone
CID 174710467
1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
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CID 3755986
1-(4-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412794
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate
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3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-2-phenylisoquinolin-1-one
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CID 63406773

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone (CID 2133722) is 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone is O=C(CS[n+]1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone?
The InChIKey is BVRWXBKTBCNOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrNOS/c14-12-6-4-11(5-7-12)13(16)10-17-15-8-2-1-3-9-15/h1-9H,10H2/q+1.
What are the key properties of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone?
1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone has a molecular weight of 309.21 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylsulfanylethanone is sourced from PubChem (CID 2133722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).