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

C16H7F6IOS — CID 169162518

IUPAC2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite
SMILESFC(F)(F)Oc1ccccc1-c1ccc(C#CSI)cc1C(F)(F)F
InChIInChI=1S/C16H7F6IOS/c17-15(18,19)13-9-10(7-8-25-23)5-6-11(13)12-3-1-2-4-14(12)24-16(20,21)22/h1-6,9H
InChIKeySQLCTKLUSWVWDF-UHFFFAOYSA-N
MW488.19 g/mol
LogP6.66
Rot. Bonds2

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

2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite (PubChem CID 169162518) has the molecular formula C16H7F6IOS and a molecular weight of 488.19 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite
PubChem CID169162518
Molecular FormulaC16H7F6IOS
Molecular Weight488.19 g/mol
Exact Mass487.92
IUPAC Name2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite
SMILESFC(F)(F)Oc1ccccc1-c1ccc(C#CSI)cc1C(F)(F)F
InChIInChI=1S/C16H7F6IOS/c17-15(18,19)13-9-10(7-8-25-23)5-6-11(13)12-3-1-2-4-14(12)24-16(20,21)22/h1-6,9H
InChIKeySQLCTKLUSWVWDF-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.19
LogP ≤ 56.66
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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Related Compounds

1-(trifluoromethoxy)-2-[2-(trifluoromethyl)phenyl]benzene
CID 91059190
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
2-[4-[2-(2-benzylcyclobutyl)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite
CID 169162617
4-hydroxy-3-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626617
2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)phenol
CID 134620434
2-[3-(difluoromethoxy)-4-phenylphenyl]ethynyl thiohypoiodite
CID 174168863
4-(chloromethyl)-2-[2-(trifluoromethoxy)phenyl]-1-(trifluoromethyl)benzene
CID 134629903
2-[5-fluoro-2-[2-(trifluoromethoxy)phenyl]phenyl]acetonitrile
CID 118822081
3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid
CID 169162715
2,3-difluoro-4-[2-(trifluoromethoxy)phenyl]phenol
CID 119015626
5-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]phenol
CID 171115606
4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)aniline
CID 118805901

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite?
The IUPAC name of 2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite (CID 169162518) is 2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite is FC(F)(F)Oc1ccccc1-c1ccc(C#CSI)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite?
The InChIKey is SQLCTKLUSWVWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F6IOS/c17-15(18,19)13-9-10(7-8-25-23)5-6-11(13)12-3-1-2-4-14(12)24-16(20,21)22/h1-6,9H.
What are the key properties of 2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite?
2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite has a molecular weight of 488.19 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)phenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 169162518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).