2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite

C14H4Cl2I2S2 — CID 143999673

IUPAC2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite
SMILESClc1c(C#CSI)ccc2c(Cl)c(C#CSI)ccc12
InChIInChI=1S/C14H4Cl2I2S2/c15-13-9(5-7-19-17)1-3-11-12(13)4-2-10(14(11)16)6-8-20-18/h1-4H
InChIKeyIPQOHTRGIZIHJU-UHFFFAOYSA-N
MW561.03 g/mol
LogP6.93
Rot. Bonds

About 2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite

2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite (PubChem CID 143999673) has the molecular formula C14H4Cl2I2S2 and a molecular weight of 561.03 g/mol. Its IUPAC name is 2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite
PubChem CID143999673
Molecular FormulaC14H4Cl2I2S2
Molecular Weight561.03 g/mol
Exact Mass559.72
IUPAC Name2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite
SMILESClc1c(C#CSI)ccc2c(Cl)c(C#CSI)ccc12
InChIInChI=1S/C14H4Cl2I2S2/c15-13-9(5-7-19-17)1-3-11-12(13)4-2-10(14(11)16)6-8-20-18/h1-4H
InChIKeyIPQOHTRGIZIHJU-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.03
LogP ≤ 56.93
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-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite?
The IUPAC name of 2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite (CID 143999673) is 2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite is Clc1c(C#CSI)ccc2c(Cl)c(C#CSI)ccc12.
What is the InChIKey of 2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite?
The InChIKey is IPQOHTRGIZIHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl2I2S2/c15-13-9(5-7-19-17)1-3-11-12(13)4-2-10(14(11)16)6-8-20-18/h1-4H.
What are the key properties of 2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite?
2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite has a molecular weight of 561.03 g/mol, XLogP of 6.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-dichloro-6-(2-iodosulfanylethynyl)naphthalen-2-yl]ethynyl thiohypoiodite is sourced from PubChem (CID 143999673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).