2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium

C11H8ClNOS2 — CID 14946843

IUPAC2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1SSc1ccc(Cl)cc1
InChIInChI=1S/C11H8ClNOS2/c12-9-4-6-10(7-5-9)15-16-11-3-1-2-8-13(11)14/h1-8H
InChIKeySYAKCMMHCSVQQK-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.77
Rot. Bonds3

About 2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium

2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium (PubChem CID 14946843) has the molecular formula C11H8ClNOS2 and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium
PubChem CID14946843
Molecular FormulaC11H8ClNOS2
Molecular Weight269.78 g/mol
Exact Mass268.97
IUPAC Name2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1SSc1ccc(Cl)cc1
InChIInChI=1S/C11H8ClNOS2/c12-9-4-6-10(7-5-9)15-16-11-3-1-2-8-13(11)14/h1-8H
InChIKeySYAKCMMHCSVQQK-UHFFFAOYSA-N
XLogP3.77
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dipyrithione
CID 3109
2-(Methyldithio)Pyridine-N-Oxide
CID 13386157
2-Chloropyridine oxide
CID 75465
2-((4-Chlorophenyl)sulfonyl)pyridine
CID 699459
Pyridine, 3-chloro-, 1-oxide
CID 123133
Chloride 2-chloropyridinium 1-oxide
CID 88478
Bis[5-chloropyridin-2-yl] disulfide
CID 264038
4-Chlorophenyl pyridin-2-yl sulfide
CID 23723186
2-(Cyclohexyldisulfanyl)pyridine
CID 14899157
2,2'-dithio-bispyridine N-oxide
CID 14809781
2-Chloro-5-[(6-chloropyridin-3-yl)disulfanyl]pyridine
CID 12503702
2-Chloro-5-(phenylthio)pyridine
CID 11195397

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium (CID 14946843) is 2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium is [O-][n+]1ccccc1SSc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is SYAKCMMHCSVQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNOS2/c12-9-4-6-10(7-5-9)15-16-11-3-1-2-8-13(11)14/h1-8H.
What are the key properties of 2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium?
2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 269.78 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)disulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 14946843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).