2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium

C10H9NO2S2 — CID 57105777

IUPAC2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1SSCc1ccco1
InChIInChI=1S/C10H9NO2S2/c12-11-6-2-1-5-10(11)15-14-8-9-4-3-7-13-9/h1-7H,8H2
InChIKeyMNPIOWZUTZPQNV-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.85
Rot. Bonds4

About 2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium

2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium (PubChem CID 57105777) has the molecular formula C10H9NO2S2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium
PubChem CID57105777
Molecular FormulaC10H9NO2S2
Molecular Weight239.32 g/mol
Exact Mass239.01
IUPAC Name2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccccc1SSCc1ccco1
InChIInChI=1S/C10H9NO2S2/c12-11-6-2-1-5-10(11)15-14-8-9-4-3-7-13-9/h1-7H,8H2
InChIKeyMNPIOWZUTZPQNV-UHFFFAOYSA-N
XLogP2.85
TPSA40.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium?
The IUPAC name of 2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium (CID 57105777) is 2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium is [O-][n+]1ccccc1SSCc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium?
The InChIKey is MNPIOWZUTZPQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S2/c12-11-6-2-1-5-10(11)15-14-8-9-4-3-7-13-9/h1-7H,8H2.
What are the key properties of 2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium?
2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium has a molecular weight of 239.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyldisulfanyl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 57105777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).