9-(4-methylphenyl)thioxanthen-10-ium

C20H15S+ — CID 101172768

IUPAC9-(4-methylphenyl)thioxanthen-10-ium
SMILESCc1ccc(-c2c3ccccc3[s+]c3ccccc23)cc1
InChIInChI=1S/C20H15S/c1-14-10-12-15(13-11-14)20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2-13H,1H3/q+1
InChIKeyURPKAWPORSSTOE-UHFFFAOYSA-N
MW287.41 g/mol
LogP6.31
Rot. Bonds1

About 9-(4-methylphenyl)thioxanthen-10-ium

9-(4-methylphenyl)thioxanthen-10-ium (PubChem CID 101172768) has the molecular formula C20H15S+ and a molecular weight of 287.41 g/mol. Its IUPAC name is 9-(4-methylphenyl)thioxanthen-10-ium.

Molecular Properties

Compound Name9-(4-methylphenyl)thioxanthen-10-ium
PubChem CID101172768
Molecular FormulaC20H15S+
Molecular Weight287.41 g/mol
Exact Mass287.09
IUPAC Name9-(4-methylphenyl)thioxanthen-10-ium
SMILESCc1ccc(-c2c3ccccc3[s+]c3ccccc23)cc1
InChIInChI=1S/C20H15S/c1-14-10-12-15(13-11-14)20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2-13H,1H3/q+1
InChIKeyURPKAWPORSSTOE-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 56.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)thioxanthen-10-ium?
The IUPAC name of 9-(4-methylphenyl)thioxanthen-10-ium (CID 101172768) is 9-(4-methylphenyl)thioxanthen-10-ium.
What is the SMILES notation for 9-(4-methylphenyl)thioxanthen-10-ium?
The canonical SMILES for 9-(4-methylphenyl)thioxanthen-10-ium is Cc1ccc(-c2c3ccccc3[s+]c3ccccc23)cc1.
What is the InChIKey of 9-(4-methylphenyl)thioxanthen-10-ium?
The InChIKey is URPKAWPORSSTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15S/c1-14-10-12-15(13-11-14)20-16-6-2-4-8-18(16)21-19-9-5-3-7-17(19)20/h2-13H,1H3/q+1.
What are the key properties of 9-(4-methylphenyl)thioxanthen-10-ium?
9-(4-methylphenyl)thioxanthen-10-ium has a molecular weight of 287.41 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)thioxanthen-10-ium is sourced from PubChem (CID 101172768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).