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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 134974199
2-[2-[4-(4-Butylphenyl)phenyl]ethynyl]-1-fluoro-3-methyl-5-pentylbenzene
CID 134371144
Benzene, 2,4-dimethyl-1-[[4-(4-propylcyclohexyl)phenyl]ethynyl]-
CID 630194
1,4-Bis[(4-methylphenyl)ethynyl]-2-(trifluoromethyl)benzene
CID 21359781
1-[2-(4-Butylphenyl)ethynyl]-2-cyclopropyl-3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 68357200
2-Phenyl-4-(trifluoromethyl)-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
CID 24874535
1,3-Dimethyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
CID 46934741
9-(3,3,3-Trifluoroprop-1-ynyl)phenanthrene
CID 101564039
1,4-Bis(3,5-dimethylphenyl)-2-(trifluoromethyl)benzene
CID 102111001
1-[(E)-2-[2,4-bis[2,4-bis(trifluoromethyl)phenyl]-3-[(E)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]cyclobutyl]ethenyl]-2,4-bis(trifluoromethyl)benzene
CID 102210835
4''-Ethyl-2',3'-difluoro-4,5-propyl terphenyl
CID 129737997
1-Fluoro-3-(2-phenylethynyl)biphenylene
CID 134938935

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).