9-benzylidenethioxanthene

C20H14S — CID 4610689

IUPAC9-benzylidenethioxanthene
SMILESC(=C1c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C20H14S/c1-2-8-15(9-3-1)14-18-16-10-4-6-12-19(16)21-20-13-7-5-11-17(18)20/h1-14H
InChIKeyPKRFVSCLADDBFC-UHFFFAOYSA-N
MW286.40 g/mol
LogP5.74
Rot. Bonds1

About 9-benzylidenethioxanthene

9-benzylidenethioxanthene (PubChem CID 4610689) has the molecular formula C20H14S and a molecular weight of 286.40 g/mol. Its IUPAC name is 9-benzylidenethioxanthene.

Molecular Properties

Compound Name9-benzylidenethioxanthene
PubChem CID4610689
Molecular FormulaC20H14S
Molecular Weight286.40 g/mol
Exact Mass286.08
IUPAC Name9-benzylidenethioxanthene
SMILESC(=C1c2ccccc2Sc2ccccc21)c1ccccc1
InChIInChI=1S/C20H14S/c1-2-8-15(9-3-1)14-18-16-10-4-6-12-19(16)21-20-13-7-5-11-17(18)20/h1-14H
InChIKeyPKRFVSCLADDBFC-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.40
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzylidenethioxanthene?
The IUPAC name of 9-benzylidenethioxanthene (CID 4610689) is 9-benzylidenethioxanthene.
What is the SMILES notation for 9-benzylidenethioxanthene?
The canonical SMILES for 9-benzylidenethioxanthene is C(=C1c2ccccc2Sc2ccccc21)c1ccccc1.
What is the InChIKey of 9-benzylidenethioxanthene?
The InChIKey is PKRFVSCLADDBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14S/c1-2-8-15(9-3-1)14-18-16-10-4-6-12-19(16)21-20-13-7-5-11-17(18)20/h1-14H.
What are the key properties of 9-benzylidenethioxanthene?
9-benzylidenethioxanthene has a molecular weight of 286.40 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylidenethioxanthene is sourced from PubChem (CID 4610689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).