3-bromothioxanthen-9-one

C13H7BrOS — CID 15593708

IUPAC3-bromothioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(Br)ccc12
InChIInChI=1S/C13H7BrOS/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H
InChIKeyOFMHWHCQUXKSFK-UHFFFAOYSA-N
MW291.17 g/mol
LogP4.18
Rot. Bonds

About 3-bromothioxanthen-9-one

3-bromothioxanthen-9-one (PubChem CID 15593708) has the molecular formula C13H7BrOS and a molecular weight of 291.17 g/mol. Its IUPAC name is 3-bromothioxanthen-9-one.

Molecular Properties

Compound Name3-bromothioxanthen-9-one
PubChem CID15593708
Molecular FormulaC13H7BrOS
Molecular Weight291.17 g/mol
Exact Mass289.94
IUPAC Name3-bromothioxanthen-9-one
SMILESO=c1c2ccccc2sc2cc(Br)ccc12
InChIInChI=1S/C13H7BrOS/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H
InChIKeyOFMHWHCQUXKSFK-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 54.18
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

Thioxanthone
CID 10295
2-Bromo-9H-thioxanthen-9-one 10,10-dioxide
CID 318102
(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one
CID 24960742
(E)-1,3-bis(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 24961111
6-Bromo-2,3-dihydro-4H-1-benzothiopyran-4-one
CID 13953736
6-Bromo-2,3-dimethyl-10,10-dioxo-1,4,4a,9a-tetrahydrothioxanthen-9-one
CID 44143824
3-[(4-Bromophenyl)methyl]thiochromen-4-one
CID 2802781
trans-4'-Bromo-4-(methylthio)chalcone
CID 5379142
9H-thioxanthen-9-one, 2-fluoro-
CID 640628
1-(4-Bromophenyl)-2-phenylthioethan-1-one
CID 4224626
2-Benzylsulfanyl-1-(4-bromophenyl)ethanone
CID 15314149
2-Bromo-10-thiaxanthenone
CID 318101

Frequently Asked Questions

What is the IUPAC name of 3-bromothioxanthen-9-one?
The IUPAC name of 3-bromothioxanthen-9-one (CID 15593708) is 3-bromothioxanthen-9-one.
What is the SMILES notation for 3-bromothioxanthen-9-one?
The canonical SMILES for 3-bromothioxanthen-9-one is O=c1c2ccccc2sc2cc(Br)ccc12.
What is the InChIKey of 3-bromothioxanthen-9-one?
The InChIKey is OFMHWHCQUXKSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrOS/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H.
What are the key properties of 3-bromothioxanthen-9-one?
3-bromothioxanthen-9-one has a molecular weight of 291.17 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromothioxanthen-9-one is sourced from PubChem (CID 15593708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).