thioxanthylium

C13H9S+ — CID 16693193

IUPACthioxanthylium
SMILESc1ccc2[s+]c3ccccc3cc2c1
InChIInChI=1S/C13H9S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1
InChIKeyGPTCOAHVPPDCNL-UHFFFAOYSA-N
MW197.28 g/mol
LogP4.34
Rot. Bonds

About thioxanthylium

thioxanthylium (PubChem CID 16693193) has the molecular formula C13H9S+ and a molecular weight of 197.28 g/mol. Its IUPAC name is thioxanthylium.

Molecular Properties

Compound Namethioxanthylium
PubChem CID16693193
Molecular FormulaC13H9S+
Molecular Weight197.28 g/mol
Exact Mass197.04
IUPAC Namethioxanthylium
SMILESc1ccc2[s+]c3ccccc3cc2c1
InChIInChI=1S/C13H9S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1
InChIKeyGPTCOAHVPPDCNL-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze thioxanthylium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of thioxanthylium?
The IUPAC name of thioxanthylium (CID 16693193) is thioxanthylium.
What is the SMILES notation for thioxanthylium?
The canonical SMILES for thioxanthylium is c1ccc2[s+]c3ccccc3cc2c1.
What is the InChIKey of thioxanthylium?
The InChIKey is GPTCOAHVPPDCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/q+1.
What are the key properties of thioxanthylium?
thioxanthylium has a molecular weight of 197.28 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for thioxanthylium is sourced from PubChem (CID 16693193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).