4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one

C23H17FO2S — CID 3688842

IUPAC4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one
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/h2-13,22,26H,1H3
InChIKeyKTVLEKLOEOWPHZ-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.98
Rot. Bonds3

About 4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one

4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one (PubChem CID 3688842) has the molecular formula C23H17FO2S and a molecular weight of 376.45 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one
PubChem CID3688842
Molecular FormulaC23H17FO2S
Molecular Weight376.45 g/mol
Exact Mass376.09
IUPAC Name4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one
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/h2-13,22,26H,1H3
InChIKeyKTVLEKLOEOWPHZ-UHFFFAOYSA-N
XLogP5.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one?
The IUPAC name of 4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one (CID 3688842) is 4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one is CC(=O)C(=C(O)c1ccc(F)cc1)C1c2ccccc2Sc2ccccc21.
What is the InChIKey of 4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one?
The InChIKey is KTVLEKLOEOWPHZ-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/h2-13,22,26H,1H3.
What are the key properties of 4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one?
4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one has a molecular weight of 376.45 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-hydroxy-3-(9H-thioxanthen-9-yl)but-3-en-2-one is sourced from PubChem (CID 3688842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).