2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite

C15H17F3INO2S2 — CID 163273160

IUPAC2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite
SMILESCOc1ccc(C#CSI)cc1N(C)CCCSOCC(F)(F)F
InChIInChI=1S/C15H17F3INO2S2/c1-20(7-3-8-24-22-11-15(16,17)18)13-10-12(6-9-23-19)4-5-14(13)21-2/h4-5,10H,3,7-8,11H2,1-2H3
InChIKeyZVGKOTOMFLSPIO-UHFFFAOYSA-N
MW491.34 g/mol
LogP5.14
Rot. Bonds8

About 2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite

2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite (PubChem CID 163273160) has the molecular formula C15H17F3INO2S2 and a molecular weight of 491.34 g/mol. Its IUPAC name is 2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite
PubChem CID163273160
Molecular FormulaC15H17F3INO2S2
Molecular Weight491.34 g/mol
Exact Mass490.97
IUPAC Name2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite
SMILESCOc1ccc(C#CSI)cc1N(C)CCCSOCC(F)(F)F
InChIInChI=1S/C15H17F3INO2S2/c1-20(7-3-8-24-22-11-15(16,17)18)13-10-12(6-9-23-19)4-5-14(13)21-2/h4-5,10H,3,7-8,11H2,1-2H3
InChIKeyZVGKOTOMFLSPIO-UHFFFAOYSA-N
XLogP5.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', '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-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite?
The IUPAC name of 2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite (CID 163273160) is 2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite is COc1ccc(C#CSI)cc1N(C)CCCSOCC(F)(F)F.
What is the InChIKey of 2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite?
The InChIKey is ZVGKOTOMFLSPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3INO2S2/c1-20(7-3-8-24-22-11-15(16,17)18)13-10-12(6-9-23-19)4-5-14(13)21-2/h4-5,10H,3,7-8,11H2,1-2H3.
What are the key properties of 2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite?
2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite has a molecular weight of 491.34 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[methyl-[3-(2,2,2-trifluoroethoxysulfanyl)propyl]amino]phenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 163273160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).