2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium

C12H10N2O3S — CID 2092437

IUPAC2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cccc(CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C12H10N2O3S/c15-13-7-2-1-6-12(13)18-9-10-4-3-5-11(8-10)14(16)17/h1-8H,9H2
InChIKeyPBWPEZLBFUCAAY-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.52
Rot. Bonds4

About 2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium

2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium (PubChem CID 2092437) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
PubChem CID2092437
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cccc(CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C12H10N2O3S/c15-13-7-2-1-6-12(13)18-9-10-4-3-5-11(8-10)14(16)17/h1-8H,9H2
InChIKeyPBWPEZLBFUCAAY-UHFFFAOYSA-N
XLogP2.52
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium (CID 2092437) is 2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium is O=[N+]([O-])c1cccc(CSc2cccc[n+]2[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is PBWPEZLBFUCAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-13-7-2-1-6-12(13)18-9-10-4-3-5-11(8-10)14(16)17/h1-8H,9H2.
What are the key properties of 2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium?
2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 262.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylsulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 2092437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).