4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane

C19H21BO2S — CID 91546607

IUPAC4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c2Cc2ccccc2S3)OC1(C)C
InChIInChI=1S/C19H21BO2S/c1-18(2)19(3,4)22-20(21-18)15-9-7-11-17-14(15)12-13-8-5-6-10-16(13)23-17/h5-11H,12H2,1-4H3
InChIKeyWGOQPFDTIPFBJB-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.04
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane (PubChem CID 91546607) has the molecular formula C19H21BO2S and a molecular weight of 324.25 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane
PubChem CID91546607
Molecular FormulaC19H21BO2S
Molecular Weight324.25 g/mol
Exact Mass324.14
IUPAC Name4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c2Cc2ccccc2S3)OC1(C)C
InChIInChI=1S/C19H21BO2S/c1-18(2)19(3,4)22-20(21-18)15-9-7-11-17-14(15)12-13-8-5-6-10-16(13)23-17/h5-11H,12H2,1-4H3
InChIKeyWGOQPFDTIPFBJB-UHFFFAOYSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 148755386
bis(9H-thioxanthen-1-yl)methanone
CID 67045780
bis(oxygen(2-));9H-thioxanthene;titanium(4+)
CID 158702616
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethanone
CID 129319370
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-thioxanthen-2-yl]carbamic acid
CID 22139418
9H-thioxanthen-1-yl formate
CID 174830619
4,4,5,5-tetramethyl-2-(4-nitro-9H-fluoren-1-yl)-1,3,2-dioxaborolane
CID 58757165
CID 175127785
CID 175127785
2-fluoro-1-methylsulfanyl-9H-thioxanthene
CID 70612128
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
2-(3-bromo-2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147153649
2-chloro-4,5-dimethylpyridine;4,5-dimethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)pyridine;4,4,5,5-tetramethyl-2-(2-phenyl-2,3-dihydro-1H-inden-4-yl)-1,3,2-dioxaborolane
CID 163986029

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane (CID 91546607) is 4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c2Cc2ccccc2S3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane?
The InChIKey is WGOQPFDTIPFBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BO2S/c1-18(2)19(3,4)22-20(21-18)15-9-7-11-17-14(15)12-13-8-5-6-10-16(13)23-17/h5-11H,12H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane has a molecular weight of 324.25 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 91546607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).