5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione

C19H17FO4S — CID 71100598

IUPAC5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESO=C1CC(=O)C(Cc2ccc(OC[C@H](O)c3cccc(F)c3)cc2)S1
InChIInChI=1S/C19H17FO4S/c20-14-3-1-2-13(9-14)17(22)11-24-15-6-4-12(5-7-15)8-18-16(21)10-19(23)25-18/h1-7,9,17-18,22H,8,10-11H2/t17-,18?/m0/s1
InChIKeyNOXQOJVHWNIEGE-ZENAZSQFSA-N
MW360.41 g/mol
LogP3.08
Rot. Bonds6

About 5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione

5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 71100598) has the molecular formula C19H17FO4S and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
PubChem CID71100598
Molecular FormulaC19H17FO4S
Molecular Weight360.41 g/mol
Exact Mass360.08
IUPAC Name5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESO=C1CC(=O)C(Cc2ccc(OC[C@H](O)c3cccc(F)c3)cc2)S1
InChIInChI=1S/C19H17FO4S/c20-14-3-1-2-13(9-14)17(22)11-24-15-6-4-12(5-7-15)8-18-16(21)10-19(23)25-18/h1-7,9,17-18,22H,8,10-11H2/t17-,18?/m0/s1
InChIKeyNOXQOJVHWNIEGE-ZENAZSQFSA-N
XLogP3.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100604
5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(4-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-hydroxy-2-(2-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-(2-hydroxy-2-phenylethoxy)phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 160930127
5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46911037
potassium 5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
CID 53353442
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100700
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100701
(5E)-5-[[4-[2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87178431
5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100579
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate
CID 89297169
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
CID 71100666
5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfuric acid
CID 53354542
4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
CID 123989086

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
The IUPAC name of 5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione (CID 71100598) is 5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione is O=C1CC(=O)C(Cc2ccc(OC[C@H](O)c3cccc(F)c3)cc2)S1.
What is the InChIKey of 5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is NOXQOJVHWNIEGE-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H17FO4S/c20-14-3-1-2-13(9-14)17(22)11-24-15-6-4-12(5-7-15)8-18-16(21)10-19(23)25-18/h1-7,9,17-18,22H,8,10-11H2/t17-,18?/m0/s1.
What are the key properties of 5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 360.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 71100598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).