5-(4-methoxyphenyl)thianthren-5-ium

C19H15OS2+ — CID 11144326

IUPAC5-(4-methoxyphenyl)thianthren-5-ium
SMILESCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C19H15OS2/c1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22/h2-13H,1H3/q+1
InChIKeyFUUNJHHNSDERSB-UHFFFAOYSA-N
MW323.46 g/mol
LogP5.26
Rot. Bonds2

About 5-(4-methoxyphenyl)thianthren-5-ium

5-(4-methoxyphenyl)thianthren-5-ium (PubChem CID 11144326) has the molecular formula C19H15OS2+ and a molecular weight of 323.46 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)thianthren-5-ium.

Molecular Properties

Compound Name5-(4-methoxyphenyl)thianthren-5-ium
PubChem CID11144326
Molecular FormulaC19H15OS2+
Molecular Weight323.46 g/mol
Exact Mass323.06
IUPAC Name5-(4-methoxyphenyl)thianthren-5-ium
SMILESCOc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C19H15OS2/c1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22/h2-13H,1H3/q+1
InChIKeyFUUNJHHNSDERSB-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)thianthren-5-ium?
The IUPAC name of 5-(4-methoxyphenyl)thianthren-5-ium (CID 11144326) is 5-(4-methoxyphenyl)thianthren-5-ium.
What is the SMILES notation for 5-(4-methoxyphenyl)thianthren-5-ium?
The canonical SMILES for 5-(4-methoxyphenyl)thianthren-5-ium is COc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)thianthren-5-ium?
The InChIKey is FUUNJHHNSDERSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15OS2/c1-20-14-10-12-15(13-11-14)22-18-8-4-2-6-16(18)21-17-7-3-5-9-19(17)22/h2-13H,1H3/q+1.
What are the key properties of 5-(4-methoxyphenyl)thianthren-5-ium?
5-(4-methoxyphenyl)thianthren-5-ium has a molecular weight of 323.46 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)thianthren-5-ium is sourced from PubChem (CID 11144326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).