2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite

C10H6ClIN2S — CID 162382299

IUPAC2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite
SMILESCn1cnc2cc(C#CSI)c(Cl)cc21
InChIInChI=1S/C10H6ClIN2S/c1-14-6-13-9-4-7(2-3-15-12)8(11)5-10(9)14/h4-6H,1H3
InChIKeyYRGHZZMAQJZNIY-UHFFFAOYSA-N
MW348.60 g/mol
LogP3.62
Rot. Bonds

About 2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite

2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite (PubChem CID 162382299) has the molecular formula C10H6ClIN2S and a molecular weight of 348.60 g/mol. Its IUPAC name is 2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite
PubChem CID162382299
Molecular FormulaC10H6ClIN2S
Molecular Weight348.60 g/mol
Exact Mass347.90
IUPAC Name2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite
SMILESCn1cnc2cc(C#CSI)c(Cl)cc21
InChIInChI=1S/C10H6ClIN2S/c1-14-6-13-9-4-7(2-3-15-12)8(11)5-10(9)14/h4-6H,1H3
InChIKeyYRGHZZMAQJZNIY-UHFFFAOYSA-N
XLogP3.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.60
LogP ≤ 53.62
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-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite?
The IUPAC name of 2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite (CID 162382299) is 2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite is Cn1cnc2cc(C#CSI)c(Cl)cc21.
What is the InChIKey of 2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite?
The InChIKey is YRGHZZMAQJZNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClIN2S/c1-14-6-13-9-4-7(2-3-15-12)8(11)5-10(9)14/h4-6H,1H3.
What are the key properties of 2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite?
2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite has a molecular weight of 348.60 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl thiohypoiodite is sourced from PubChem (CID 162382299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).