(5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite

C₁₀H₇BrINOS — CID 146633603

About (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite

(5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite (PubChem CID 146633603) has the molecular formula C₁₀H₇BrINOS and a molecular weight of 396.05 g/mol. Its IUPAC name is (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite.

Molecular Properties

• Compound Name: (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite
• PubChem CID: 146633603
• Molecular Formula: C₁₀H₇BrINOS
• Molecular Weight: 396.05 g/mol
• Exact Mass: 394.85
• IUPAC Name: (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite
• SMILES: N#CC1(OSI)CCc2cc(Br)ccc21
• InChI: InChI=1S/C10H7BrINOS/c11-8-1-2-9-7(5-8)3-4-10(9,6-13)14-15-12/h1-2,5H,3-4H2
• InChIKey: XVGAZFCNXJYUIU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 33.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.05
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite?

The IUPAC name of (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite (CID 146633603) is (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite.

What is the SMILES notation for (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite?

The canonical SMILES for (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite is N#CC1(OSI)CCc2cc(Br)ccc21.

What is the InChIKey of (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite?

The InChIKey is XVGAZFCNXJYUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrINOS/c11-8-1-2-9-7(5-8)3-4-10(9,6-13)14-15-12/h1-2,5H,3-4H2.

What are the key properties of (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite?

(5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite has a molecular weight of 396.05 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1-cyano-2,3-dihydroinden-1-yl)oxy thiohypoiodite is sourced from PubChem (CID 146633603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146633603 — identifiers, structure, computed properties (public domain)

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