10-phenylthioxanthen-10-ium-9-one

C19H13OS+ — CID 18471230

IUPAC10-phenylthioxanthen-10-ium-9-one
SMILESO=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12
InChIInChI=1S/C19H13OS/c20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19/h1-13H/q+1
InChIKeyNZZATTKZXCPGIL-UHFFFAOYSA-N
MW289.38 g/mol
LogP5.09
Rot. Bonds1

About 10-phenylthioxanthen-10-ium-9-one

10-phenylthioxanthen-10-ium-9-one (PubChem CID 18471230) has the molecular formula C19H13OS+ and a molecular weight of 289.38 g/mol. Its IUPAC name is 10-phenylthioxanthen-10-ium-9-one.

Molecular Properties

Compound Name10-phenylthioxanthen-10-ium-9-one
PubChem CID18471230
Molecular FormulaC19H13OS+
Molecular Weight289.38 g/mol
Exact Mass289.07
IUPAC Name10-phenylthioxanthen-10-ium-9-one
SMILESO=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12
InChIInChI=1S/C19H13OS/c20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19/h1-13H/q+1
InChIKeyNZZATTKZXCPGIL-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.38
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 10-phenylthioxanthen-10-ium-9-one?
The IUPAC name of 10-phenylthioxanthen-10-ium-9-one (CID 18471230) is 10-phenylthioxanthen-10-ium-9-one.
What is the SMILES notation for 10-phenylthioxanthen-10-ium-9-one?
The canonical SMILES for 10-phenylthioxanthen-10-ium-9-one is O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.
What is the InChIKey of 10-phenylthioxanthen-10-ium-9-one?
The InChIKey is NZZATTKZXCPGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13OS/c20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19/h1-13H/q+1.
What are the key properties of 10-phenylthioxanthen-10-ium-9-one?
10-phenylthioxanthen-10-ium-9-one has a molecular weight of 289.38 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenylthioxanthen-10-ium-9-one is sourced from PubChem (CID 18471230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).