thioxanthylium perchlorate

C13H9ClO4S — CID 22077311

IUPACthioxanthylium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2[s+]c3ccccc3cc2c1
InChIInChI=1S/C13H9S.ClHO4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2-1(3,4)5/h1-9H;(H,2,3,4,5)/q+1;/p-1
InChIKeyIIYYGXSEWODYFZ-UHFFFAOYSA-M
MW296.73 g/mol
LogP-0.42
Rot. Bonds

About thioxanthylium perchlorate

thioxanthylium perchlorate (PubChem CID 22077311) has the molecular formula C13H9ClO4S and a molecular weight of 296.73 g/mol. Its IUPAC name is thioxanthylium perchlorate.

Molecular Properties

Compound Namethioxanthylium perchlorate
PubChem CID22077311
Molecular FormulaC13H9ClO4S
Molecular Weight296.73 g/mol
Exact Mass295.99
IUPAC Namethioxanthylium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2[s+]c3ccccc3cc2c1
InChIInChI=1S/C13H9S.ClHO4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2-1(3,4)5/h1-9H;(H,2,3,4,5)/q+1;/p-1
InChIKeyIIYYGXSEWODYFZ-UHFFFAOYSA-M
XLogP-0.42
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thioxanthylium perchlorate?
The IUPAC name of thioxanthylium perchlorate (CID 22077311) is thioxanthylium perchlorate.
What is the SMILES notation for thioxanthylium perchlorate?
The canonical SMILES for thioxanthylium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc2[s+]c3ccccc3cc2c1.
What is the InChIKey of thioxanthylium perchlorate?
The InChIKey is IIYYGXSEWODYFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9S.ClHO4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2-1(3,4)5/h1-9H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of thioxanthylium perchlorate?
thioxanthylium perchlorate has a molecular weight of 296.73 g/mol, XLogP of -0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thioxanthylium perchlorate is sourced from PubChem (CID 22077311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).