5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium

C12H8BrClFNOS — CID 71321026

IUPAC5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1cc(Br)ccc1SCc1c(F)cccc1Cl
InChIInChI=1S/C12H8BrClFNOS/c13-8-4-5-12(16(17)6-8)18-7-9-10(14)2-1-3-11(9)15/h1-6H,7H2
InChIKeyWUXRSFIAPLRFOU-UHFFFAOYSA-N
MW348.62 g/mol
LogP4.17
Rot. Bonds3

About 5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium

5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium (PubChem CID 71321026) has the molecular formula C12H8BrClFNOS and a molecular weight of 348.62 g/mol. Its IUPAC name is 5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
PubChem CID71321026
Molecular FormulaC12H8BrClFNOS
Molecular Weight348.62 g/mol
Exact Mass346.92
IUPAC Name5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1cc(Br)ccc1SCc1c(F)cccc1Cl
InChIInChI=1S/C12H8BrClFNOS/c13-8-4-5-12(16(17)6-8)18-7-9-10(14)2-1-3-11(9)15/h1-6H,7H2
InChIKeyWUXRSFIAPLRFOU-UHFFFAOYSA-N
XLogP4.17
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79533457
(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole
CID 36688554
1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046
CID 167462330
CID 167462330
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66356398
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
2-(4-bromophenyl)-1-(2-chloro-6-fluorophenyl)propan-2-ol
CID 63406670
1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene
CID 58974839

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium (CID 71321026) is 5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium is [O-][n+]1cc(Br)ccc1SCc1c(F)cccc1Cl.
What is the InChIKey of 5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is WUXRSFIAPLRFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFNOS/c13-8-4-5-12(16(17)6-8)18-7-9-10(14)2-1-3-11(9)15/h1-6H,7H2.
What are the key properties of 5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 348.62 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 71321026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).