2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite

C8H5BrINOS — CID 166456266

IUPAC2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite
SMILESCn1cc(C#CSI)c(Br)cc1=O
InChIInChI=1S/C8H5BrINOS/c1-11-5-6(2-3-13-10)7(9)4-8(11)12/h4-5H,1H3
InChIKeyMQDRTDAUXJYFJY-UHFFFAOYSA-N
MW370.01 g/mol
LogP2.54
Rot. Bonds

About 2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite

2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite (PubChem CID 166456266) has the molecular formula C8H5BrINOS and a molecular weight of 370.01 g/mol. Its IUPAC name is 2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite
PubChem CID166456266
Molecular FormulaC8H5BrINOS
Molecular Weight370.01 g/mol
Exact Mass368.83
IUPAC Name2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite
SMILESCn1cc(C#CSI)c(Br)cc1=O
InChIInChI=1S/C8H5BrINOS/c1-11-5-6(2-3-13-10)7(9)4-8(11)12/h4-5H,1H3
InChIKeyMQDRTDAUXJYFJY-UHFFFAOYSA-N
XLogP2.54
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.01
LogP ≤ 52.54
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-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite?
The IUPAC name of 2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite (CID 166456266) is 2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite is Cn1cc(C#CSI)c(Br)cc1=O.
What is the InChIKey of 2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite?
The InChIKey is MQDRTDAUXJYFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrINOS/c1-11-5-6(2-3-13-10)7(9)4-8(11)12/h4-5H,1H3.
What are the key properties of 2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite?
2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite has a molecular weight of 370.01 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-methyl-6-oxo-3-pyridinyl)ethynyl thiohypoiodite is sourced from PubChem (CID 166456266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).