6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite

C12H24BIO3S — CID 144675497

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite
SMILESCC1(C)OB(CCCCCCOSI)OC1(C)C
InChIInChI=1S/C12H24BIO3S/c1-11(2)12(3,4)17-13(16-11)9-7-5-6-8-10-15-18-14/h5-10H2,1-4H3
InChIKeyZBGAEXSDTJSFRD-UHFFFAOYSA-N
MW386.10 g/mol
LogP4.65
Rot. Bonds8

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite (PubChem CID 144675497) has the molecular formula C12H24BIO3S and a molecular weight of 386.10 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite
PubChem CID144675497
Molecular FormulaC12H24BIO3S
Molecular Weight386.10 g/mol
Exact Mass386.06
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite
SMILESCC1(C)OB(CCCCCCOSI)OC1(C)C
InChIInChI=1S/C12H24BIO3S/c1-11(2)12(3,4)17-13(16-11)9-7-5-6-8-10-15-18-14/h5-10H2,1-4H3
InChIKeyZBGAEXSDTJSFRD-UHFFFAOYSA-N
XLogP4.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.10
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(5-bromopentyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57431235
4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane
CID 142299980
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 11471561
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl acetate
CID 154713057
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
2-(3-ethoxypropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90319033
tetracosoxy thiohypoiodite
CID 175742005
4,4,5,5-tetramethyl-2-[9-(oxan-2-yloxy)nonyl]-1,3,2-dioxaborolane
CID 138111435
diethyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]borane
CID 86177372
ethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptanoate
CID 57361022
ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane
CID 143087872
bromozinc(1+);4,4,5,5-tetramethyl-2-propyl-1,3,2-dioxaborolane
CID 135084480

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite (CID 144675497) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite is CC1(C)OB(CCCCCCOSI)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite?
The InChIKey is ZBGAEXSDTJSFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BIO3S/c1-11(2)12(3,4)17-13(16-11)9-7-5-6-8-10-15-18-14/h5-10H2,1-4H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite has a molecular weight of 386.10 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexoxy thiohypoiodite is sourced from PubChem (CID 144675497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).