2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite

C14H21IO4S — CID 142985499

IUPAC2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite
SMILESCCc1c(OC)c(C)c(C)c(COO)c1OCCSI
InChIInChI=1S/C14H21IO4S/c1-5-11-13(17-4)10(3)9(2)12(8-19-16)14(11)18-6-7-20-15/h16H,5-8H2,1-4H3
InChIKeyMZLCTQDZDFXSJS-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.33
Rot. Bonds8

About 2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite

2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite (PubChem CID 142985499) has the molecular formula C14H21IO4S and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite.

Molecular Properties

Compound Name2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite
PubChem CID142985499
Molecular FormulaC14H21IO4S
Molecular Weight412.29 g/mol
Exact Mass412.02
IUPAC Name2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite
SMILESCCc1c(OC)c(C)c(C)c(COO)c1OCCSI
InChIInChI=1S/C14H21IO4S/c1-5-11-13(17-4)10(3)9(2)12(8-19-16)14(11)18-6-7-20-15/h16H,5-8H2,1-4H3
InChIKeyMZLCTQDZDFXSJS-UHFFFAOYSA-N
XLogP4.33
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite?
The IUPAC name of 2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite (CID 142985499) is 2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite.
What is the SMILES notation for 2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite?
The canonical SMILES for 2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite is CCc1c(OC)c(C)c(C)c(COO)c1OCCSI.
What is the InChIKey of 2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite?
The InChIKey is MZLCTQDZDFXSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IO4S/c1-5-11-13(17-4)10(3)9(2)12(8-19-16)14(11)18-6-7-20-15/h16H,5-8H2,1-4H3.
What are the key properties of 2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite?
2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite has a molecular weight of 412.29 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-6-(hydroperoxymethyl)-3-methoxy-4,5-dimethylphenoxy]ethyl thiohypoiodite is sourced from PubChem (CID 142985499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).