1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione

C23H18O2S — CID 4183744

IUPAC1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccccc1)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H18O2S/c1-15(24)21(23(25)16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)26-20-14-8-6-12-18(20)22/h2-14,21-22H,1H3
InChIKeySDDIFZVZFPDTNI-UHFFFAOYSA-N
MW358.46 g/mol
LogP5.37
Rot. Bonds4

About 1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione

1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione (PubChem CID 4183744) has the molecular formula C23H18O2S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione
PubChem CID4183744
Molecular FormulaC23H18O2S
Molecular Weight358.46 g/mol
Exact Mass358.10
IUPAC Name1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccccc1)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H18O2S/c1-15(24)21(23(25)16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)26-20-14-8-6-12-18(20)22/h2-14,21-22H,1H3
InChIKeySDDIFZVZFPDTNI-UHFFFAOYSA-N
XLogP5.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.46
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
The IUPAC name of 1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione (CID 4183744) is 1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione.
What is the SMILES notation for 1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
The canonical SMILES for 1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione is CC(=O)C(C(=O)c1ccccc1)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
The InChIKey is SDDIFZVZFPDTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2S/c1-15(24)21(23(25)16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)26-20-14-8-6-12-18(20)22/h2-14,21-22H,1H3.
What are the key properties of 1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione has a molecular weight of 358.46 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(9H-thioxanthen-9-yl)butane-1,3-dione is sourced from PubChem (CID 4183744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).