2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite

C7H10INO2S — CID 167468344

IUPAC2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite
SMILESOC1(C#CSI)CNCCOC1
InChIInChI=1S/C7H10INO2S/c8-12-4-1-7(10)5-9-2-3-11-6-7/h9-10H,2-3,5-6H2
InChIKeyIDTRLMCKIXFLHX-UHFFFAOYSA-N
MW299.13 g/mol
LogP0.38
Rot. Bonds

About 2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite

2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite (PubChem CID 167468344) has the molecular formula C7H10INO2S and a molecular weight of 299.13 g/mol. Its IUPAC name is 2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite.

Molecular Properties

Compound Name2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite
PubChem CID167468344
Molecular FormulaC7H10INO2S
Molecular Weight299.13 g/mol
Exact Mass298.95
IUPAC Name2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite
SMILESOC1(C#CSI)CNCCOC1
InChIInChI=1S/C7H10INO2S/c8-12-4-1-7(10)5-9-2-3-11-6-7/h9-10H,2-3,5-6H2
InChIKeyIDTRLMCKIXFLHX-UHFFFAOYSA-N
XLogP0.38
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-oxa-1,7-diazaspiro[4.6]undecane
CID 118210142
1,10-dioxa-7-azaspiro[4.6]undecane
CID 118210191
2,2-difluoro-5-oxa-8-azaspiro[2.6]nonane;hydrochloride
CID 146155810
molecular iodine;morpholine
CID 11313835
2,5-dioxa-8-azaspiro[3.5]nonane;ethane
CID 142444795
2-oxa-9-azaspiro[4.5]decane
CID 21050542
6-(phenoxymethyl)-1,4-oxazepan-6-ol
CID 175661755
6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride
CID 66975325
2-deuterio-1,3-oxazolidine
CID 175703458
2,2-diiodomorpholine
CID 141174185
2-oxa-8-azaspiro[5.5]undecane;hydrochloride
CID 71743839
6-[(2-fluorophenyl)methyl]-1,4-oxazepan-6-ol;hydrochloride
CID 68534671

Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite?
The IUPAC name of 2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite (CID 167468344) is 2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite.
What is the SMILES notation for 2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite?
The canonical SMILES for 2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite is OC1(C#CSI)CNCCOC1.
What is the InChIKey of 2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite?
The InChIKey is IDTRLMCKIXFLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10INO2S/c8-12-4-1-7(10)5-9-2-3-11-6-7/h9-10H,2-3,5-6H2.
What are the key properties of 2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite?
2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite has a molecular weight of 299.13 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-1,4-oxazepan-6-yl)ethynyl thiohypoiodite is sourced from PubChem (CID 167468344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).