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API & reference standards

Thioxanthene

Thioxanthene is listed in the API and reference-standard collection under CAS 261-31-4. Its represented structure has formula C13H10S and a calculated molecular weight of 198.29 g/mol.

2D chemical structure

S

Chemical identity

Catalog name
Thioxanthene
Common name
Thioxanthene
Chemical name
9H-thioxanthene
CAS
261-31-4
SMILES
c1ccc2c(c1)Cc1ccccc1S2
InChI
InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2
InChIKey
PQJUJGAVDBINPI-UHFFFAOYSA-N

Record ID: A10dedf13ba62

Computed properties

C13H10S Molecular formula
198.29 g/molMolecular weight
198.0503 DaMonoisotopic exact mass
0 ŲTopological polar surface area
3.742 Calculated LogP (Wildman–Crippen)
59.813 cm³/molMolar refractivity (Wildman–Crippen)
1 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 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 weight198.2917.21
Calculated LogP (Wildman–Crippen)3.74274.72
Topological polar surface area00.50
Hydrogen-bond acceptors14.43
Hydrogen-bond donors011.28
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H10Sdimensionless
Molecular weight198.29g/mol
Monoisotopic exact mass198.0503Da
Topological polar surface area0Ų
Calculated LogP (Wildman–Crippen)3.742dimensionless
Molar refractivity (Wildman–Crippen)59.813cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors0count
Rotatable bonds (strict)0count
Heavy atoms14count
Heteroatoms1count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0769fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area87.9707Ų
Valence electrons68count
Radical electrons0count
Bertz complexity386.6667index
Balaban J2.1249index

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 Thioxanthene

PDE, HBEL and impurity assessment for Thioxanthene

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

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

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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