2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite

C8H6INOS — CID 153356176

IUPAC2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite
SMILESCOc1ccc(C#CSI)nc1
InChIInChI=1S/C8H6INOS/c1-11-8-3-2-7(10-6-8)4-5-12-9/h2-3,6H,1H3
InChIKeyFOQNIJVPVHITKW-UHFFFAOYSA-N
MW291.11 g/mol
LogP2.48
Rot. Bonds1

About 2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite

2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite (PubChem CID 153356176) has the molecular formula C8H6INOS and a molecular weight of 291.11 g/mol. Its IUPAC name is 2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite
PubChem CID153356176
Molecular FormulaC8H6INOS
Molecular Weight291.11 g/mol
Exact Mass290.92
IUPAC Name2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite
SMILESCOc1ccc(C#CSI)nc1
InChIInChI=1S/C8H6INOS/c1-11-8-3-2-7(10-6-8)4-5-12-9/h2-3,6H,1H3
InChIKeyFOQNIJVPVHITKW-UHFFFAOYSA-N
XLogP2.48
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite?
The IUPAC name of 2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite (CID 153356176) is 2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite is COc1ccc(C#CSI)nc1.
What is the InChIKey of 2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite?
The InChIKey is FOQNIJVPVHITKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INOS/c1-11-8-3-2-7(10-6-8)4-5-12-9/h2-3,6H,1H3.
What are the key properties of 2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite?
2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite has a molecular weight of 291.11 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-pyridinyl)ethynyl thiohypoiodite is sourced from PubChem (CID 153356176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).