2-bromo-7-phenylthioxanthen-9-one

C19H11BrOS — CID 123137766

IUPAC2-bromo-7-phenylthioxanthen-9-one
SMILESO=c1c2cc(Br)ccc2sc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C19H11BrOS/c20-14-7-9-18-16(11-14)19(21)15-10-13(6-8-17(15)22-18)12-4-2-1-3-5-12/h1-11H
InChIKeyBVYNKHPFYGGAPE-UHFFFAOYSA-N
MW367.27 g/mol
LogP5.84
Rot. Bonds1

About 2-bromo-7-phenylthioxanthen-9-one

2-bromo-7-phenylthioxanthen-9-one (PubChem CID 123137766) has the molecular formula C19H11BrOS and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-bromo-7-phenylthioxanthen-9-one.

Molecular Properties

Compound Name2-bromo-7-phenylthioxanthen-9-one
PubChem CID123137766
Molecular FormulaC19H11BrOS
Molecular Weight367.27 g/mol
Exact Mass365.97
IUPAC Name2-bromo-7-phenylthioxanthen-9-one
SMILESO=c1c2cc(Br)ccc2sc2ccc(-c3ccccc3)cc12
InChIInChI=1S/C19H11BrOS/c20-14-7-9-18-16(11-14)19(21)15-10-13(6-8-17(15)22-18)12-4-2-1-3-5-12/h1-11H
InChIKeyBVYNKHPFYGGAPE-UHFFFAOYSA-N
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.27
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
2,8-bis(3-phenylphenyl)dibenzothiophene;2,8-dibromodibenzothiophene;(3-phenylphenyl)boronic acid
CID 160866408
2,7-bis(2,6-diphenylphenyl)thioxanthen-9-one
CID 69281110
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157209592
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
CID 144622595
2-(8-bromodibenzothiophen-2-yl)dibenzofuran
CID 146301047
5-bromo-2,3-diphenyl-1-benzothiophene
CID 13027064
7-bromo-2-(9-phenylphenanthren-2-yl)dibenzothiophene
CID 130452327

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-phenylthioxanthen-9-one?
The IUPAC name of 2-bromo-7-phenylthioxanthen-9-one (CID 123137766) is 2-bromo-7-phenylthioxanthen-9-one.
What is the SMILES notation for 2-bromo-7-phenylthioxanthen-9-one?
The canonical SMILES for 2-bromo-7-phenylthioxanthen-9-one is O=c1c2cc(Br)ccc2sc2ccc(-c3ccccc3)cc12.
What is the InChIKey of 2-bromo-7-phenylthioxanthen-9-one?
The InChIKey is BVYNKHPFYGGAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrOS/c20-14-7-9-18-16(11-14)19(21)15-10-13(6-8-17(15)22-18)12-4-2-1-3-5-12/h1-11H.
What are the key properties of 2-bromo-7-phenylthioxanthen-9-one?
2-bromo-7-phenylthioxanthen-9-one has a molecular weight of 367.27 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-phenylthioxanthen-9-one is sourced from PubChem (CID 123137766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).