thioxanthen-9-one

C13H8OS — CID 10295

IUPACthioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKeyYRHRIQCWCFGUEQ-UHFFFAOYSA-N
MW212.27 g/mol
LogP3.41
Rot. Bonds

About thioxanthen-9-one

thioxanthen-9-one (PubChem CID 10295) has the molecular formula C13H8OS and a molecular weight of 212.27 g/mol. Its IUPAC name is thioxanthen-9-one.

Molecular Properties

Compound Namethioxanthen-9-one
PubChem CID10295
Molecular FormulaC13H8OS
Molecular Weight212.27 g/mol
Exact Mass212.03
IUPAC Namethioxanthen-9-one
SMILESO=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKeyYRHRIQCWCFGUEQ-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of thioxanthen-9-one?
The IUPAC name of thioxanthen-9-one (CID 10295) is thioxanthen-9-one.
What is the SMILES notation for thioxanthen-9-one?
The canonical SMILES for thioxanthen-9-one is O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of thioxanthen-9-one?
The InChIKey is YRHRIQCWCFGUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H.
What are the key properties of thioxanthen-9-one?
thioxanthen-9-one has a molecular weight of 212.27 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thioxanthen-9-one is sourced from PubChem (CID 10295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).