2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite

C8H3BrClFINS — CID 171810644

IUPAC2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite
SMILESNc1c(F)cc(Cl)c(Br)c1C#CSI
InChIInChI=1S/C8H3BrClFINS/c9-7-4(1-2-14-12)8(13)6(11)3-5(7)10/h3H,13H2
InChIKeyVPUASZIVORITSP-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.22
Rot. Bonds

About 2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite

2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite (PubChem CID 171810644) has the molecular formula C8H3BrClFINS and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite
PubChem CID171810644
Molecular FormulaC8H3BrClFINS
Molecular Weight406.45 g/mol
Exact Mass404.79
IUPAC Name2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite
SMILESNc1c(F)cc(Cl)c(Br)c1C#CSI
InChIInChI=1S/C8H3BrClFINS/c9-7-4(1-2-14-12)8(13)6(11)3-5(7)10/h3H,13H2
InChIKeyVPUASZIVORITSP-UHFFFAOYSA-N
XLogP4.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite?
The IUPAC name of 2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite (CID 171810644) is 2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite is Nc1c(F)cc(Cl)c(Br)c1C#CSI.
What is the InChIKey of 2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite?
The InChIKey is VPUASZIVORITSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClFINS/c9-7-4(1-2-14-12)8(13)6(11)3-5(7)10/h3H,13H2.
What are the key properties of 2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite?
2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite has a molecular weight of 406.45 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-bromo-5-chloro-3-fluorophenyl)ethynyl thiohypoiodite is sourced from PubChem (CID 171810644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).