4-(4-methylphenyl)-9H-thioxanthene

C20H16S — CID 170229456

IUPAC4-(4-methylphenyl)-9H-thioxanthene
SMILESCc1ccc(-c2cccc3c2Sc2ccccc2C3)cc1
InChIInChI=1S/C20H16S/c1-14-9-11-15(12-10-14)18-7-4-6-17-13-16-5-2-3-8-19(16)21-20(17)18/h2-12H,13H2,1H3
InChIKeyCCZVLAAXJLSOAE-UHFFFAOYSA-N
MW288.42 g/mol
LogP5.72
Rot. Bonds1

About 4-(4-methylphenyl)-9H-thioxanthene

4-(4-methylphenyl)-9H-thioxanthene (PubChem CID 170229456) has the molecular formula C20H16S and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-(4-methylphenyl)-9H-thioxanthene.

Molecular Properties

Compound Name4-(4-methylphenyl)-9H-thioxanthene
PubChem CID170229456
Molecular FormulaC20H16S
Molecular Weight288.42 g/mol
Exact Mass288.10
IUPAC Name4-(4-methylphenyl)-9H-thioxanthene
SMILESCc1ccc(-c2cccc3c2Sc2ccccc2C3)cc1
InChIInChI=1S/C20H16S/c1-14-9-11-15(12-10-14)18-7-4-6-17-13-16-5-2-3-8-19(16)21-20(17)18/h2-12H,13H2,1H3
InChIKeyCCZVLAAXJLSOAE-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-9H-thioxanthene?
The IUPAC name of 4-(4-methylphenyl)-9H-thioxanthene (CID 170229456) is 4-(4-methylphenyl)-9H-thioxanthene.
What is the SMILES notation for 4-(4-methylphenyl)-9H-thioxanthene?
The canonical SMILES for 4-(4-methylphenyl)-9H-thioxanthene is Cc1ccc(-c2cccc3c2Sc2ccccc2C3)cc1.
What is the InChIKey of 4-(4-methylphenyl)-9H-thioxanthene?
The InChIKey is CCZVLAAXJLSOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16S/c1-14-9-11-15(12-10-14)18-7-4-6-17-13-16-5-2-3-8-19(16)21-20(17)18/h2-12H,13H2,1H3.
What are the key properties of 4-(4-methylphenyl)-9H-thioxanthene?
4-(4-methylphenyl)-9H-thioxanthene has a molecular weight of 288.42 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-9H-thioxanthene is sourced from PubChem (CID 170229456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).