5-phenylthianthren-5-ium

C18H13S2+ — CID 14198293

IUPAC5-phenylthianthren-5-ium
SMILESc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C18H13S2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-13H/q+1
InChIKeyNYWSOZIZKAROHJ-UHFFFAOYSA-N
MW293.44 g/mol
LogP5.25
Rot. Bonds1

About 5-phenylthianthren-5-ium

5-phenylthianthren-5-ium (PubChem CID 14198293) has the molecular formula C18H13S2+ and a molecular weight of 293.44 g/mol. Its IUPAC name is 5-phenylthianthren-5-ium.

Molecular Properties

Compound Name5-phenylthianthren-5-ium
PubChem CID14198293
Molecular FormulaC18H13S2+
Molecular Weight293.44 g/mol
Exact Mass293.05
IUPAC Name5-phenylthianthren-5-ium
SMILESc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C18H13S2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-13H/q+1
InChIKeyNYWSOZIZKAROHJ-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenylthianthren-5-ium?
The IUPAC name of 5-phenylthianthren-5-ium (CID 14198293) is 5-phenylthianthren-5-ium.
What is the SMILES notation for 5-phenylthianthren-5-ium?
The canonical SMILES for 5-phenylthianthren-5-ium is c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 5-phenylthianthren-5-ium?
The InChIKey is NYWSOZIZKAROHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13S2/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-13H/q+1.
What are the key properties of 5-phenylthianthren-5-ium?
5-phenylthianthren-5-ium has a molecular weight of 293.44 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylthianthren-5-ium is sourced from PubChem (CID 14198293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).