2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite

C26H20F3IS — CID 169162617

IUPAC2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite
SMILESFC(F)(F)c1cc(C#CSI)ccc1-c1ccccc1C1CCC1Cc1ccccc1
InChIInChI=1S/C26H20F3IS/c27-26(28,29)25-17-19(14-15-31-30)10-12-24(25)23-9-5-4-8-22(23)21-13-11-20(21)16-18-6-2-1-3-7-18/h1-10,12,17,20-21H,11,13,16H2
InChIKeyLATRLOIWYDCHHC-UHFFFAOYSA-N
MW548.41 g/mol
LogP8.50
Rot. Bonds4

About 2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite

2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite (PubChem CID 169162617) has the molecular formula C26H20F3IS and a molecular weight of 548.41 g/mol. Its IUPAC name is 2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite
PubChem CID169162617
Molecular FormulaC26H20F3IS
Molecular Weight548.41 g/mol
Exact Mass548.03
IUPAC Name2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite
SMILESFC(F)(F)c1cc(C#CSI)ccc1-c1ccccc1C1CCC1Cc1ccccc1
InChIInChI=1S/C26H20F3IS/c27-26(28,29)25-17-19(14-15-31-30)10-12-24(25)23-9-5-4-8-22(23)21-13-11-20(21)16-18-6-2-1-3-7-18/h1-10,12,17,20-21H,11,13,16H2
InChIKeyLATRLOIWYDCHHC-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.41
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite?
The IUPAC name of 2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite (CID 169162617) is 2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite is FC(F)(F)c1cc(C#CSI)ccc1-c1ccccc1C1CCC1Cc1ccccc1.
What is the InChIKey of 2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite?
The InChIKey is LATRLOIWYDCHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3IS/c27-26(28,29)25-17-19(14-15-31-30)10-12-24(25)23-9-5-4-8-22(23)21-13-11-20(21)16-18-6-2-1-3-7-18/h1-10,12,17,20-21H,11,13,16H2.
What are the key properties of 2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite?
2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite has a molecular weight of 548.41 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 169162617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).