2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite

C12H15IO4S — CID 155583482

IUPAC2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite
SMILESCc1ccc(OCCOCCOSI)cc1C=O
InChIInChI=1S/C12H15IO4S/c1-10-2-3-12(8-11(10)9-14)16-6-4-15-5-7-17-18-13/h2-3,8-9H,4-7H2,1H3
InChIKeyQMRQONBMAZXQQW-UHFFFAOYSA-N
MW382.22 g/mol
LogP3.22
Rot. Bonds9

About 2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite

2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite (PubChem CID 155583482) has the molecular formula C12H15IO4S and a molecular weight of 382.22 g/mol. Its IUPAC name is 2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite.

Molecular Properties

Compound Name2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite
PubChem CID155583482
Molecular FormulaC12H15IO4S
Molecular Weight382.22 g/mol
Exact Mass381.97
IUPAC Name2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite
SMILESCc1ccc(OCCOCCOSI)cc1C=O
InChIInChI=1S/C12H15IO4S/c1-10-2-3-12(8-11(10)9-14)16-6-4-15-5-7-17-18-13/h2-3,8-9H,4-7H2,1H3
InChIKeyQMRQONBMAZXQQW-UHFFFAOYSA-N
XLogP3.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-bis[2-[2-(2-iodoethoxy)ethoxy]ethoxy]benzaldehyde
CID 71402775
2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]benzaldehyde
CID 11389108
2-[2-[2-(9-methylcarbazol-2-yl)oxyethoxy]ethoxy]ethoxy thiohypoiodite
CID 166959341
2-methyl-4-(2-phenoxyethoxy)benzaldehyde
CID 79118702
2-[(7-formamido-9H-carbazol-2-yl)oxy]ethoxy thiohypoiodite
CID 143848854
1,2-dimethyl-4-(2-propoxyethoxy)benzene
CID 155584258
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
2-[2-(3,4-dimethylphenoxy)ethoxy]ethanol
CID 61074623
2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene
CID 121432647
2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy thiohypoiodite
CID 134536296
4-(2-dodecoxyethoxy)-2-hydroxybenzaldehyde
CID 10291540
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite?
The IUPAC name of 2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite (CID 155583482) is 2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite.
What is the SMILES notation for 2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite?
The canonical SMILES for 2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite is Cc1ccc(OCCOCCOSI)cc1C=O.
What is the InChIKey of 2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite?
The InChIKey is QMRQONBMAZXQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO4S/c1-10-2-3-12(8-11(10)9-14)16-6-4-15-5-7-17-18-13/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite?
2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite has a molecular weight of 382.22 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-formyl-4-methylphenoxy)ethoxy]ethoxy thiohypoiodite is sourced from PubChem (CID 155583482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).