[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite

C13H22INO2S — CID 178016238

IUPAC[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite
SMILESISOC1CCC2(CC1)CCN(C1COC1)CC2
InChIInChI=1S/C13H22INO2S/c14-18-17-12-1-3-13(4-2-12)5-7-15(8-6-13)11-9-16-10-11/h11-12H,1-10H2
InChIKeyMANUJJQIPYAAAC-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.42
Rot. Bonds3

About [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite

[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite (PubChem CID 178016238) has the molecular formula C13H22INO2S and a molecular weight of 383.30 g/mol. Its IUPAC name is [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite.

Molecular Properties

Compound Name[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite
PubChem CID178016238
Molecular FormulaC13H22INO2S
Molecular Weight383.30 g/mol
Exact Mass383.04
IUPAC Name[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite
SMILESISOC1CCC2(CC1)CCN(C1COC1)CC2
InChIInChI=1S/C13H22INO2S/c14-18-17-12-1-3-13(4-2-12)5-7-15(8-6-13)11-9-16-10-11/h11-12H,1-10H2
InChIKeyMANUJJQIPYAAAC-UHFFFAOYSA-N
XLogP3.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate
CID 178016239
4,4-difluoro-1-(oxetan-3-yl)piperidine
CID 145419843
4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine
CID 162475473
3-(3-azaspiro[5.5]undecan-9-yl)-3,9-diazaspiro[5.5]undecane
CID 146248908
4-hydroxy-1-(oxetan-3-yl)piperidine-4-carboxamide
CID 153405690
ethane;4-methyl-1-(oxetan-3-yl)piperidine
CID 145049644
1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium
CID 123791277
(3S)-3-(iodomethoxy)-1-(oxetan-3-yl)pyrrolidine
CID 118563690
1-(oxetan-3-yl)-4-propylpiperidin-4-ol
CID 145006365
(3S)-3-methoxy-1-(oxetan-3-yl)pyrrolidine
CID 118553663
ethane;1-(oxetan-3-yl)piperidine
CID 170574433
1-[7-(oxetan-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one
CID 170412031

Frequently Asked Questions

What is the IUPAC name of [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite?
The IUPAC name of [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite (CID 178016238) is [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite.
What is the SMILES notation for [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite?
The canonical SMILES for [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite is ISOC1CCC2(CC1)CCN(C1COC1)CC2.
What is the InChIKey of [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite?
The InChIKey is MANUJJQIPYAAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22INO2S/c14-18-17-12-1-3-13(4-2-12)5-7-15(8-6-13)11-9-16-10-11/h11-12H,1-10H2.
What are the key properties of [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite?
[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite has a molecular weight of 383.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite is sourced from PubChem (CID 178016238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).