3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one

C23H18O4S — CID 7325054

IUPAC3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one
SMILESCC(=O)C(=C(O)c1ccccc1)C1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H18O4S/c1-15(24)21(23(25)16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)28(26,27)20-14-8-6-12-18(20)22/h2-14,22,25H,1H3
InChIKeyPNHSLEAJGICOKO-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.52
Rot. Bonds3

About 3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one

3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one (PubChem CID 7325054) has the molecular formula C23H18O4S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one
PubChem CID7325054
Molecular FormulaC23H18O4S
Molecular Weight390.46 g/mol
Exact Mass390.09
IUPAC Name3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one
SMILESCC(=O)C(=C(O)c1ccccc1)C1c2ccccc2S(=O)(=O)c2ccccc21
InChIInChI=1S/C23H18O4S/c1-15(24)21(23(25)16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)28(26,27)20-14-8-6-12-18(20)22/h2-14,22,25H,1H3
InChIKeyPNHSLEAJGICOKO-UHFFFAOYSA-N
XLogP4.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one?
The IUPAC name of 3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one (CID 7325054) is 3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for 3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one?
The canonical SMILES for 3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one is CC(=O)C(=C(O)c1ccccc1)C1c2ccccc2S(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one?
The InChIKey is PNHSLEAJGICOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S/c1-15(24)21(23(25)16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)28(26,27)20-14-8-6-12-18(20)22/h2-14,22,25H,1H3.
What are the key properties of 3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one?
3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one has a molecular weight of 390.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10,10-dioxo-9H-thioxanthen-9-yl)-4-hydroxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 7325054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).