1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite

C6H11IO4S — CID 143754253

IUPAC1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite
SMILESCOSI.O=CC1COCCO1
InChIInChI=1S/C5H8O3.CH3IOS/c6-3-5-4-7-1-2-8-5;1-3-4-2/h3,5H,1-2,4H2;1H3
InChIKeyCBPSJOODXWZTAF-UHFFFAOYSA-N
MW306.12 g/mol
LogP1.23
Rot. Bonds2

About 1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite

1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite (PubChem CID 143754253) has the molecular formula C6H11IO4S and a molecular weight of 306.12 g/mol. Its IUPAC name is 1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite.

Molecular Properties

Compound Name1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite
PubChem CID143754253
Molecular FormulaC6H11IO4S
Molecular Weight306.12 g/mol
Exact Mass305.94
IUPAC Name1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite
SMILESCOSI.O=CC1COCCO1
InChIInChI=1S/C5H8O3.CH3IOS/c6-3-5-4-7-1-2-8-5;1-3-4-2/h3,5H,1-2,4H2;1H3
InChIKeyCBPSJOODXWZTAF-UHFFFAOYSA-N
XLogP1.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxirane-2-carbaldehyde;silane
CID 173157957
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(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;ethane;methoxy thiohypoiodite
CID 143993341
2-(1,4-dioxan-2-yl)ethenol
CID 70486105
formic acid;methyl 1,4-dioxane-2-carboxylate
CID 143754061
ethane;oxolane-2-carbaldehyde
CID 142055620
1-methyl-2-(2-methylphenoxy)benzene;oxirane-2-carbaldehyde
CID 87093711
1,4-dioxan-2-ylmethyl methyl carbonate
CID 21305997
bis(oxirane-2-carbaldehyde);propane-1,2,3-triol
CID 22507450
oxirane-2-carbaldehyde;propane-1,2,3-triol
CID 87531271
CID 101026832
CID 101026832
(2R)-oxane-2-carbaldehyde
CID 12648700

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite?
The IUPAC name of 1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite (CID 143754253) is 1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite.
What is the SMILES notation for 1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite?
The canonical SMILES for 1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite is COSI.O=CC1COCCO1.
What is the InChIKey of 1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite?
The InChIKey is CBPSJOODXWZTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.CH3IOS/c6-3-5-4-7-1-2-8-5;1-3-4-2/h3,5H,1-2,4H2;1H3.
What are the key properties of 1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite?
1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite has a molecular weight of 306.12 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane-2-carbaldehyde;methoxy thiohypoiodite is sourced from PubChem (CID 143754253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).