5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione

C27H22O4S — CID 90750019

IUPAC5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione
SMILESO=C(CC1c2ccccc2Sc2ccccc21)C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C27H22O4S/c28-21(25-26(29)22(31-27(25)30)15-14-17-8-2-1-3-9-17)16-20-18-10-4-6-12-23(18)32-24-13-7-5-11-19(20)24/h1-13,20,22,25H,14-16H2
InChIKeyHWXAXKLOYLEAMJ-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.99
Rot. Bonds6

About 5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione

5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione (PubChem CID 90750019) has the molecular formula C27H22O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione.

Molecular Properties

Compound Name5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione
PubChem CID90750019
Molecular FormulaC27H22O4S
Molecular Weight442.54 g/mol
Exact Mass442.12
IUPAC Name5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione
SMILESO=C(CC1c2ccccc2Sc2ccccc21)C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C27H22O4S/c28-21(25-26(29)22(31-27(25)30)15-14-17-8-2-1-3-9-17)16-20-18-10-4-6-12-23(18)32-24-13-7-5-11-19(20)24/h1-13,20,22,25H,14-16H2
InChIKeyHWXAXKLOYLEAMJ-UHFFFAOYSA-N
XLogP4.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tetramic acid, 76
CID 91899484
ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 2946973
ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate
CID 122221724
ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate
CID 134849801
ethyl (2R)-4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 1630622
ethyl (2S)-4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 1630623
Methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 3668483
ethyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 12761422
ethyl 2-(10,10-dioxo-9H-thioxanthen-9-yl)-3-oxobutanoate
CID 12761423
3-(3,3-Diphenylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11223209
3-(2,2-Diphenylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11257551
5-(2-methylsulfanylpropyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione
CID 11316279

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione?
The IUPAC name of 5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione (CID 90750019) is 5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione.
What is the SMILES notation for 5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione?
The canonical SMILES for 5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione is O=C(CC1c2ccccc2Sc2ccccc21)C1C(=O)OC(CCc2ccccc2)C1=O.
What is the InChIKey of 5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione?
The InChIKey is HWXAXKLOYLEAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O4S/c28-21(25-26(29)22(31-27(25)30)15-14-17-8-2-1-3-9-17)16-20-18-10-4-6-12-23(18)32-24-13-7-5-11-19(20)24/h1-13,20,22,25H,14-16H2.
What are the key properties of 5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione?
5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione has a molecular weight of 442.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione is sourced from PubChem (CID 90750019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).