12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione

C23H18OS — CID 71540814

IUPAC12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
SMILESS=C1CCCC2=C1C(c1ccccc1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C23H18OS/c25-20-12-6-11-18-23(20)21(16-8-2-1-3-9-16)22-17-10-5-4-7-15(17)13-14-19(22)24-18/h1-5,7-10,13-14,21H,6,11-12H2
InChIKeyCDRMYZOWHDRAGA-UHFFFAOYSA-N
MW342.46 g/mol
LogP6.17
Rot. Bonds1

About 12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione

12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione (PubChem CID 71540814) has the molecular formula C23H18OS and a molecular weight of 342.46 g/mol. Its IUPAC name is 12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione.

Molecular Properties

Compound Name12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
PubChem CID71540814
Molecular FormulaC23H18OS
Molecular Weight342.46 g/mol
Exact Mass342.11
IUPAC Name12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
SMILESS=C1CCCC2=C1C(c1ccccc1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C23H18OS/c25-20-12-6-11-18-23(20)21(16-8-2-1-3-9-16)22-17-10-5-4-7-15(17)13-14-19(22)24-18/h1-5,7-10,13-14,21H,6,11-12H2
InChIKeyCDRMYZOWHDRAGA-UHFFFAOYSA-N
XLogP6.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The IUPAC name of 12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione (CID 71540814) is 12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione.
What is the SMILES notation for 12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The canonical SMILES for 12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione is S=C1CCCC2=C1C(c1ccccc1)c1c(ccc3ccccc13)O2.
What is the InChIKey of 12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The InChIKey is CDRMYZOWHDRAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18OS/c25-20-12-6-11-18-23(20)21(16-8-2-1-3-9-16)22-17-10-5-4-7-15(17)13-14-19(22)24-18/h1-5,7-10,13-14,21H,6,11-12H2.
What are the key properties of 12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione has a molecular weight of 342.46 g/mol, XLogP of 6.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione is sourced from PubChem (CID 71540814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).