2-(3-bromophenyl)-9,9-dimethylthioxanthene

C21H17BrS — CID 166679111

IUPAC2-(3-bromophenyl)-9,9-dimethylthioxanthene
SMILESCC1(C)c2ccccc2Sc2ccc(-c3cccc(Br)c3)cc21
InChIInChI=1S/C21H17BrS/c1-21(2)17-8-3-4-9-19(17)23-20-11-10-15(13-18(20)21)14-6-5-7-16(22)12-14/h3-13H,1-2H3
InChIKeyPXEXPDBDEFJHME-UHFFFAOYSA-N
MW381.34 g/mol
LogP6.91
Rot. Bonds1

About 2-(3-bromophenyl)-9,9-dimethylthioxanthene

2-(3-bromophenyl)-9,9-dimethylthioxanthene (PubChem CID 166679111) has the molecular formula C21H17BrS and a molecular weight of 381.34 g/mol. Its IUPAC name is 2-(3-bromophenyl)-9,9-dimethylthioxanthene.

Molecular Properties

Compound Name2-(3-bromophenyl)-9,9-dimethylthioxanthene
PubChem CID166679111
Molecular FormulaC21H17BrS
Molecular Weight381.34 g/mol
Exact Mass380.02
IUPAC Name2-(3-bromophenyl)-9,9-dimethylthioxanthene
SMILESCC1(C)c2ccccc2Sc2ccc(-c3cccc(Br)c3)cc21
InChIInChI=1S/C21H17BrS/c1-21(2)17-8-3-4-9-19(17)23-20-11-10-15(13-18(20)21)14-6-5-7-16(22)12-14/h3-13H,1-2H3
InChIKeyPXEXPDBDEFJHME-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.34
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
CID 166995957
2-(9,9-dimethylthioxanthen-2-yl)-9,9-dimethyl-10-(3-phenylphenyl)acridine
CID 142356251
2-chloro-9,9-dimethylthioxanthene
CID 172804751
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
2-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9-methylidenethioxanthene
CID 166805524
4-(7-bromo-9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 118532837
2-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
(9,9-dimethylthioxanthen-2-yl)boronic acid
CID 163509290
2-[8-(9,9-dimethylthioxanthen-2-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 165382193
12-[3-(9,9-dimethylfluoren-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030712
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
2-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146494909

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-9,9-dimethylthioxanthene?
The IUPAC name of 2-(3-bromophenyl)-9,9-dimethylthioxanthene (CID 166679111) is 2-(3-bromophenyl)-9,9-dimethylthioxanthene.
What is the SMILES notation for 2-(3-bromophenyl)-9,9-dimethylthioxanthene?
The canonical SMILES for 2-(3-bromophenyl)-9,9-dimethylthioxanthene is CC1(C)c2ccccc2Sc2ccc(-c3cccc(Br)c3)cc21.
What is the InChIKey of 2-(3-bromophenyl)-9,9-dimethylthioxanthene?
The InChIKey is PXEXPDBDEFJHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrS/c1-21(2)17-8-3-4-9-19(17)23-20-11-10-15(13-18(20)21)14-6-5-7-16(22)12-14/h3-13H,1-2H3.
What are the key properties of 2-(3-bromophenyl)-9,9-dimethylthioxanthene?
2-(3-bromophenyl)-9,9-dimethylthioxanthene has a molecular weight of 381.34 g/mol, XLogP of 6.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-9,9-dimethylthioxanthene is sourced from PubChem (CID 166679111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).