2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite

C15H9F2IOS — CID 174168863

IUPAC2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite
SMILESFC(F)Oc1cc(C#CSI)ccc1-c1ccccc1
InChIInChI=1S/C15H9F2IOS/c16-15(17)19-14-10-11(8-9-20-18)6-7-13(14)12-4-2-1-3-5-12/h1-7,10,15H
InChIKeyNRYDBTAIWQNWLF-UHFFFAOYSA-N
MW402.20 g/mol
LogP5.35
Rot. Bonds3

About 2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite

2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite (PubChem CID 174168863) has the molecular formula C15H9F2IOS and a molecular weight of 402.20 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite
PubChem CID174168863
Molecular FormulaC15H9F2IOS
Molecular Weight402.20 g/mol
Exact Mass401.94
IUPAC Name2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite
SMILESFC(F)Oc1cc(C#CSI)ccc1-c1ccccc1
InChIInChI=1S/C15H9F2IOS/c16-15(17)19-14-10-11(8-9-20-18)6-7-13(14)12-4-2-1-3-5-12/h1-7,10,15H
InChIKeyNRYDBTAIWQNWLF-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.20
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite?
The IUPAC name of 2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite (CID 174168863) is 2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite is FC(F)Oc1cc(C#CSI)ccc1-c1ccccc1.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite?
The InChIKey is NRYDBTAIWQNWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2IOS/c16-15(17)19-14-10-11(8-9-20-18)6-7-13(14)12-4-2-1-3-5-12/h1-7,10,15H.
What are the key properties of 2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite?
2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite has a molecular weight of 402.20 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 174168863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).