2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine

C54H57B3O9S3 — CID 139189875

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine
SMILESCC1(C)OB(c2ccc3c(c2)Sc2ccccc2O3)OC1(C)C.CC1(C)OB(c2ccc3c(c2)Sc2ccccc2O3)OC1(C)C.CC1(C)OB(c2ccc3c(c2)Sc2ccccc2O3)OC1(C)C
InChIInChI=1S/3C18H19BO3S/c3*1-17(2)18(3,4)22-19(21-17)12-9-10-14-16(11-12)23-15-8-6-5-7-13(15)20-14/h3*5-11H,1-4H3
InChIKeyZGWNXTSUQZAHMK-UHFFFAOYSA-N
MW978.68 g/mol
LogP12.73
Rot. Bonds3

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine (PubChem CID 139189875) has the molecular formula C54H57B3O9S3 and a molecular weight of 978.68 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine
PubChem CID139189875
Molecular FormulaC54H57B3O9S3
Molecular Weight978.68 g/mol
Exact Mass978.34
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine
SMILESCC1(C)OB(c2ccc3c(c2)Sc2ccccc2O3)OC1(C)C.CC1(C)OB(c2ccc3c(c2)Sc2ccccc2O3)OC1(C)C.CC1(C)OB(c2ccc3c(c2)Sc2ccccc2O3)OC1(C)C
InChIInChI=1S/3C18H19BO3S/c3*1-17(2)18(3,4)22-19(21-17)12-9-10-14-16(11-12)23-15-8-6-5-7-13(15)20-14/h3*5-11H,1-4H3
InChIKeyZGWNXTSUQZAHMK-UHFFFAOYSA-N
XLogP12.73
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.68
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine
CID 139189874
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine
CID 139189876
1-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine
CID 141756585
Methylsulfanylmethane;phenoxathiine;phenoxybenzene
CID 161199096
Phenoxathiine;phenoxathiin-1-ylboronic acid
CID 168384128
11-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 177921369
10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium
CID 11343049
10-(2,3-Dimethyl-3-phenoxathiin-10-ium-10-ylbutan-2-yl)phenoxathiin-10-ium
CID 102467184
Phenoxathiin-4-boronic acid pinacol ester
CID 155293764

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine (CID 139189875) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine is CC1(C)OB(c2ccc3c(c2)Sc2ccccc2O3)OC1(C)C.CC1(C)OB(c2ccc3c(c2)Sc2ccccc2O3)OC1(C)C.CC1(C)OB(c2ccc3c(c2)Sc2ccccc2O3)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine?
The InChIKey is ZGWNXTSUQZAHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H19BO3S/c3*1-17(2)18(3,4)22-19(21-17)12-9-10-14-16(11-12)23-15-8-6-5-7-13(15)20-14/h3*5-11H,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine has a molecular weight of 978.68 g/mol, XLogP of 12.73, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine is sourced from PubChem (CID 139189875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).