1,2-dibromothioxanthen-9-one

C13H6Br2OS — CID 154349910

IUPAC1,2-dibromothioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(Br)c(Br)c12
InChIInChI=1S/C13H6Br2OS/c14-8-5-6-10-11(12(8)15)13(16)7-3-1-2-4-9(7)17-10/h1-6H
InChIKeyUPMWZNBHMXTWOS-UHFFFAOYSA-N
MW370.07 g/mol
LogP4.94
Rot. Bonds

About 1,2-dibromothioxanthen-9-one

1,2-dibromothioxanthen-9-one (PubChem CID 154349910) has the molecular formula C13H6Br2OS and a molecular weight of 370.07 g/mol. Its IUPAC name is 1,2-dibromothioxanthen-9-one.

Molecular Properties

Compound Name1,2-dibromothioxanthen-9-one
PubChem CID154349910
Molecular FormulaC13H6Br2OS
Molecular Weight370.07 g/mol
Exact Mass367.85
IUPAC Name1,2-dibromothioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccc(Br)c(Br)c12
InChIInChI=1S/C13H6Br2OS/c14-8-5-6-10-11(12(8)15)13(16)7-3-1-2-4-9(7)17-10/h1-6H
InChIKeyUPMWZNBHMXTWOS-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.07
LogP ≤ 54.94
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-amino-1-methylthioxanthen-9-one
CID 10444372
1-chloro-2-hydroxythioxanthen-9-one
CID 54045357
3-bromo-2-methylthiochromen-4-one
CID 119090270
1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one
CID 69121433
9-oxothioxanthene-1,2-dicarboxylic acid
CID 19982995
1-ethynylthioxanthen-9-one
CID 172777297
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
9-oxothioxanthene-1,2-dicarboxamide
CID 174776414
12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione
CID 142384547
1-bromonaphtho[2,1-b][1]benzothiole
CID 142294349
2-(2-bromodibenzothiophen-1-yl)pyridine
CID 162354836
aniline;thioxanthen-9-one
CID 157172339

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromothioxanthen-9-one?
The IUPAC name of 1,2-dibromothioxanthen-9-one (CID 154349910) is 1,2-dibromothioxanthen-9-one.
What is the SMILES notation for 1,2-dibromothioxanthen-9-one?
The canonical SMILES for 1,2-dibromothioxanthen-9-one is O=c1c2ccccc2sc2ccc(Br)c(Br)c12.
What is the InChIKey of 1,2-dibromothioxanthen-9-one?
The InChIKey is UPMWZNBHMXTWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2OS/c14-8-5-6-10-11(12(8)15)13(16)7-3-1-2-4-9(7)17-10/h1-6H.
What are the key properties of 1,2-dibromothioxanthen-9-one?
1,2-dibromothioxanthen-9-one has a molecular weight of 370.07 g/mol, XLogP of 4.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromothioxanthen-9-one is sourced from PubChem (CID 154349910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).