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

C18H19BO3S — CID 139189874

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine
SMILESCC1(C)OB(c2ccc3c(c2)Oc2ccccc2S3)OC1(C)C
InChIInChI=1S/C18H19BO3S/c1-17(2)18(3,4)22-19(21-17)12-9-10-16-14(11-12)20-13-7-5-6-8-15(13)23-16/h5-11H,1-4H3
InChIKeyMUNAQOPRSDMORC-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.24
Rot. Bonds1

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

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine (PubChem CID 139189874) has the molecular formula C18H19BO3S and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine
PubChem CID139189874
Molecular FormulaC18H19BO3S
Molecular Weight326.23 g/mol
Exact Mass326.11
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine
SMILESCC1(C)OB(c2ccc3c(c2)Oc2ccccc2S3)OC1(C)C
InChIInChI=1S/C18H19BO3S/c1-17(2)18(3,4)22-19(21-17)12-9-10-16-14(11-12)20-13-7-5-6-8-15(13)23-16/h5-11H,1-4H3
InChIKeyMUNAQOPRSDMORC-UHFFFAOYSA-N
XLogP4.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine (CID 139189874) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine is CC1(C)OB(c2ccc3c(c2)Oc2ccccc2S3)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine?
The InChIKey is MUNAQOPRSDMORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BO3S/c1-17(2)18(3,4)22-19(21-17)12-9-10-16-14(11-12)20-13-7-5-6-8-15(13)23-16/h5-11H,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine has a molecular weight of 326.23 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxathiine is sourced from PubChem (CID 139189874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).