1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium

C8H9NOS2 — CID 57207896

IUPAC1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium
SMILESC=CCSSc1cccc[n+]1[O-]
InChIInChI=1S/C8H9NOS2/c1-2-7-11-12-8-5-3-4-6-9(8)10/h2-6H,1,7H2
InChIKeyQJGUMGKEOINKJK-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.25
Rot. Bonds4

About 1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium

1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium (PubChem CID 57207896) has the molecular formula C8H9NOS2 and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium
PubChem CID57207896
Molecular FormulaC8H9NOS2
Molecular Weight199.30 g/mol
Exact Mass199.01
IUPAC Name1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium
SMILESC=CCSSc1cccc[n+]1[O-]
InChIInChI=1S/C8H9NOS2/c1-2-7-11-12-8-5-3-4-6-9(8)10/h2-6H,1,7H2
InChIKeyQJGUMGKEOINKJK-UHFFFAOYSA-N
XLogP2.25
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium?
The IUPAC name of 1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium (CID 57207896) is 1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium.
What is the SMILES notation for 1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium?
The canonical SMILES for 1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium is C=CCSSc1cccc[n+]1[O-].
What is the InChIKey of 1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium?
The InChIKey is QJGUMGKEOINKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS2/c1-2-7-11-12-8-5-3-4-6-9(8)10/h2-6H,1,7H2.
What are the key properties of 1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium?
1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium has a molecular weight of 199.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-2-(prop-2-enyldisulfanyl)pyridin-1-ium is sourced from PubChem (CID 57207896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).