tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate

C24H29BO5S — CID 67524621

IUPACtert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1Sc1ccccc1C2
InChIInChI=1S/C24H29BO5S/c1-22(2,3)28-21(26)27-18-13-12-17(25-29-23(4,5)24(6,7)30-25)16-14-15-10-8-9-11-19(15)31-20(16)18/h8-13H,14H2,1-7H3
InChIKeyTYONVWUBVAVFDI-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.36
Rot. Bonds2

About tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate

tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate (PubChem CID 67524621) has the molecular formula C24H29BO5S and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate
PubChem CID67524621
Molecular FormulaC24H29BO5S
Molecular Weight440.37 g/mol
Exact Mass440.18
IUPAC Nametert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1Sc1ccccc1C2
InChIInChI=1S/C24H29BO5S/c1-22(2,3)28-21(26)27-18-13-12-17(25-29-23(4,5)24(6,7)30-25)16-14-15-10-8-9-11-19(15)31-20(16)18/h8-13H,14H2,1-7H3
InChIKeyTYONVWUBVAVFDI-UHFFFAOYSA-N
XLogP5.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate?
The IUPAC name of tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate (CID 67524621) is tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate.
What is the SMILES notation for tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate?
The canonical SMILES for tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate is CC(C)(C)OC(=O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1Sc1ccccc1C2.
What is the InChIKey of tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate?
The InChIKey is TYONVWUBVAVFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BO5S/c1-22(2,3)28-21(26)27-18-13-12-17(25-29-23(4,5)24(6,7)30-25)16-14-15-10-8-9-11-19(15)31-20(16)18/h8-13H,14H2,1-7H3.
What are the key properties of tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate?
tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate has a molecular weight of 440.37 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-4-yl] carbonate is sourced from PubChem (CID 67524621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).