1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione

C23H17FO2S — CID 2919778

IUPAC1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccc(F)cc1)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H17FO2S/c1-14(25)21(23(26)15-10-12-16(24)13-11-15)22-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22/h2-13,21-22H,1H3
InChIKeyPYEVAXSVSVWERE-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.51
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione

1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione (PubChem CID 2919778) has the molecular formula C23H17FO2S and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione
PubChem CID2919778
Molecular FormulaC23H17FO2S
Molecular Weight376.45 g/mol
Exact Mass376.09
IUPAC Name1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione
SMILESCC(=O)C(C(=O)c1ccc(F)cc1)C1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H17FO2S/c1-14(25)21(23(26)15-10-12-16(24)13-11-15)22-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22/h2-13,21-22H,1H3
InChIKeyPYEVAXSVSVWERE-UHFFFAOYSA-N
XLogP5.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.51
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-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
The IUPAC name of 1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione (CID 2919778) is 1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
The canonical SMILES for 1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione is CC(=O)C(C(=O)c1ccc(F)cc1)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
The InChIKey is PYEVAXSVSVWERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO2S/c1-14(25)21(23(26)15-10-12-16(24)13-11-15)22-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22/h2-13,21-22H,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione?
1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione has a molecular weight of 376.45 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(9H-thioxanthen-9-yl)butane-1,3-dione is sourced from PubChem (CID 2919778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).