(9,9-dimethylthioxanthen-4-yl)boronic acid

C15H15BO2S — CID 123294352

IUPAC(9,9-dimethylthioxanthen-4-yl)boronic acid
SMILESCC1(C)c2ccccc2Sc2c(B(O)O)cccc21
InChIInChI=1S/C15H15BO2S/c1-15(2)10-6-3-4-9-13(10)19-14-11(15)7-5-8-12(14)16(17)18/h3-9,17-18H,1-2H3
InChIKeyCKAVYARBZIMYAI-UHFFFAOYSA-N
MW270.16 g/mol
LogP2.16
Rot. Bonds1

About (9,9-dimethylthioxanthen-4-yl)boronic acid

(9,9-dimethylthioxanthen-4-yl)boronic acid (PubChem CID 123294352) has the molecular formula C15H15BO2S and a molecular weight of 270.16 g/mol. Its IUPAC name is (9,9-dimethylthioxanthen-4-yl)boronic acid.

Molecular Properties

Compound Name(9,9-dimethylthioxanthen-4-yl)boronic acid
PubChem CID123294352
Molecular FormulaC15H15BO2S
Molecular Weight270.16 g/mol
Exact Mass270.09
IUPAC Name(9,9-dimethylthioxanthen-4-yl)boronic acid
SMILESCC1(C)c2ccccc2Sc2c(B(O)O)cccc21
InChIInChI=1S/C15H15BO2S/c1-15(2)10-6-3-4-9-13(10)19-14-11(15)7-5-8-12(14)16(17)18/h3-9,17-18H,1-2H3
InChIKeyCKAVYARBZIMYAI-UHFFFAOYSA-N
XLogP2.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid
CID 151126427
(9,9-dimethylthioxanthen-2-yl)boronic acid
CID 163509290
(Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine
CID 166908754
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987
2-chloro-9,9-dimethylthioxanthene
CID 172804751
N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine
CID 123390215
[3-(9,9-dimethylacridin-10-yl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-diphenylsilane
CID 140831743
(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
CID 167364646
2-(9,9-dimethylthioxanthen-4-yl)-4-phenylquinazoline
CID 166908757
9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)thioxanthen-4-amine
CID 118134144
2-(3-bromophenyl)-9,9-dimethylthioxanthene
CID 166679111
2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
CID 174266172

Frequently Asked Questions

What is the IUPAC name of (9,9-dimethylthioxanthen-4-yl)boronic acid?
The IUPAC name of (9,9-dimethylthioxanthen-4-yl)boronic acid (CID 123294352) is (9,9-dimethylthioxanthen-4-yl)boronic acid.
What is the SMILES notation for (9,9-dimethylthioxanthen-4-yl)boronic acid?
The canonical SMILES for (9,9-dimethylthioxanthen-4-yl)boronic acid is CC1(C)c2ccccc2Sc2c(B(O)O)cccc21.
What is the InChIKey of (9,9-dimethylthioxanthen-4-yl)boronic acid?
The InChIKey is CKAVYARBZIMYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BO2S/c1-15(2)10-6-3-4-9-13(10)19-14-11(15)7-5-8-12(14)16(17)18/h3-9,17-18H,1-2H3.
What are the key properties of (9,9-dimethylthioxanthen-4-yl)boronic acid?
(9,9-dimethylthioxanthen-4-yl)boronic acid has a molecular weight of 270.16 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dimethylthioxanthen-4-yl)boronic acid is sourced from PubChem (CID 123294352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).