2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite

C13H16INOS — CID 163273177

IUPAC2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite
SMILESCCN(CC)c1cc(C#CSI)ccc1OC
InChIInChI=1S/C13H16INOS/c1-4-15(5-2)12-10-11(8-9-17-14)6-7-13(12)16-3/h6-7,10H,4-5H2,1-3H3
InChIKeyIEDUTENXZRLAHL-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.93
Rot. Bonds4

About 2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite

2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite (PubChem CID 163273177) has the molecular formula C13H16INOS and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite
PubChem CID163273177
Molecular FormulaC13H16INOS
Molecular Weight361.25 g/mol
Exact Mass361.00
IUPAC Name2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite
SMILESCCN(CC)c1cc(C#CSI)ccc1OC
InChIInChI=1S/C13H16INOS/c1-4-15(5-2)12-10-11(8-9-17-14)6-7-13(12)16-3/h6-7,10H,4-5H2,1-3H3
InChIKeyIEDUTENXZRLAHL-UHFFFAOYSA-N
XLogP3.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.93
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-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite?
The IUPAC name of 2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite (CID 163273177) is 2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite.
What is the SMILES notation for 2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite?
The canonical SMILES for 2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite is CCN(CC)c1cc(C#CSI)ccc1OC.
What is the InChIKey of 2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite?
The InChIKey is IEDUTENXZRLAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INOS/c1-4-15(5-2)12-10-11(8-9-17-14)6-7-13(12)16-3/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite?
2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite has a molecular weight of 361.25 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-4-methoxyphenyl]ethynyl thiohypoiodite is sourced from PubChem (CID 163273177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).