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API & reference standards

Thioxanthone

Thioxanthone is listed in the API and reference-standard collection under CAS 492-22-8. Its represented structure has formula C13H8OS and a calculated molecular weight of 212.27 g/mol.

2D chemical structure

O S

Chemical identity

Catalog name
Thioxanthone
Common name
Thioxanthone
Chemical name
thioxanthen-9-one
CAS
492-22-8
SMILES
O=c1c2ccccc2sc2ccccc12
InChI
InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
InChIKey
YRHRIQCWCFGUEQ-UHFFFAOYSA-N
Associated API
Metixene Hydrochloride

Record ID: Ad396299626ed

Computed properties

C13H8OS Molecular formula
212.273 g/molMolecular weight
212.0296 DaMonoisotopic exact mass
17.07 ŲTopological polar surface area
3.4147 Calculated LogP (Wildman–Crippen)
65.601 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O S 0 3 6 9 12 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight212.27320.59
Calculated LogP (Wildman–Crippen)3.414769.43
Topological polar surface area17.074.96
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H8OSdimensionless
Molecular weight212.273g/mol
Monoisotopic exact mass212.0296Da
Topological polar surface area17.07Ų
Calculated LogP (Wildman–Crippen)3.4147dimensionless
Molar refractivity (Wildman–Crippen)65.601cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)0count
Heavy atoms15count
Heteroatoms2count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area90.6071Ų
Valence electrons72count
Radical electrons0count
Bertz complexity640.2898index
Balaban J2.6628index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Thioxanthone

PDE, HBEL and impurity assessment for Thioxanthone

For a substance-specific assessment, request a PDE report for Thioxanthone or explore HBEL derivation for Thioxanthone. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Thioxanthone and qualification of impurities related to Thioxanthone.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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