diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane

C16H26BNO3S — CID 125455206

IUPACdiethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane
SMILESCCS(=O)(CC)=Nc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BNO3S/c1-7-22(19,8-2)18-14-12-10-9-11-13(14)17-20-15(3,4)16(5,6)21-17/h9-12H,7-8H2,1-6H3
InChIKeyAYYUSAAVJHLXKR-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.13
Rot. Bonds4

About diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane

diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane (PubChem CID 125455206) has the molecular formula C16H26BNO3S and a molecular weight of 323.27 g/mol. Its IUPAC name is diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane.

Molecular Properties

Compound Namediethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane
PubChem CID125455206
Molecular FormulaC16H26BNO3S
Molecular Weight323.27 g/mol
Exact Mass323.17
IUPAC Namediethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane
SMILESCCS(=O)(CC)=Nc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H26BNO3S/c1-7-22(19,8-2)18-14-12-10-9-11-13(14)17-20-15(3,4)16(5,6)21-17/h9-12H,7-8H2,1-6H3
InChIKeyAYYUSAAVJHLXKR-UHFFFAOYSA-N
XLogP3.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 90313376
N-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
CID 123292561
4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane
CID 127262602
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy] propane-1-sulfonate
CID 175540561
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazine
CID 68525635
N-methyl-N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
CID 79662983
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86810536
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 21253978
N-[2-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
CID 144731943

Frequently Asked Questions

What is the IUPAC name of diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane?
The IUPAC name of diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane (CID 125455206) is diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane.
What is the SMILES notation for diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane?
The canonical SMILES for diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane is CCS(=O)(CC)=Nc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane?
The InChIKey is AYYUSAAVJHLXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3S/c1-7-22(19,8-2)18-14-12-10-9-11-13(14)17-20-15(3,4)16(5,6)21-17/h9-12H,7-8H2,1-6H3.
What are the key properties of diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane?
diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane has a molecular weight of 323.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-oxo-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino-λ6-sulfane is sourced from PubChem (CID 125455206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).