2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite

C9H4INS2 — CID 162381959

IUPAC2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite
SMILESISC#Cc1ccc2scnc2c1
InChIInChI=1S/C9H4INS2/c10-13-4-3-7-1-2-9-8(5-7)11-6-12-9/h1-2,5-6H
InChIKeyYVWJAZSROLLYRZ-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.69
Rot. Bonds

About 2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite

2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite (PubChem CID 162381959) has the molecular formula C9H4INS2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite
PubChem CID162381959
Molecular FormulaC9H4INS2
Molecular Weight317.18 g/mol
Exact Mass316.88
IUPAC Name2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite
SMILESISC#Cc1ccc2scnc2c1
InChIInChI=1S/C9H4INS2/c10-13-4-3-7-1-2-9-8(5-7)11-6-12-9/h1-2,5-6H
InChIKeyYVWJAZSROLLYRZ-UHFFFAOYSA-N
XLogP3.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite?
The IUPAC name of 2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite (CID 162381959) is 2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite is ISC#Cc1ccc2scnc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite?
The InChIKey is YVWJAZSROLLYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4INS2/c10-13-4-3-7-1-2-9-8(5-7)11-6-12-9/h1-2,5-6H.
What are the key properties of 2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite?
2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite has a molecular weight of 317.18 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-5-yl)ethynyl thiohypoiodite is sourced from PubChem (CID 162381959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).