5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione

C19H17ClO4S — CID 71100604

IUPAC5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESO=C1CC(=O)C(Cc2ccc(OCC(O)c3ccccc3Cl)cc2)S1
InChIInChI=1S/C19H17ClO4S/c20-15-4-2-1-3-14(15)17(22)11-24-13-7-5-12(6-8-13)9-18-16(21)10-19(23)25-18/h1-8,17-18,22H,9-11H2
InChIKeyBQRRPPKNVLEPHL-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.60
Rot. Bonds6

About 5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione

5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 71100604) has the molecular formula C19H17ClO4S and a molecular weight of 376.86 g/mol. Its IUPAC name is 5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
PubChem CID71100604
Molecular FormulaC19H17ClO4S
Molecular Weight376.86 g/mol
Exact Mass376.05
IUPAC Name5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESO=C1CC(=O)C(Cc2ccc(OCC(O)c3ccccc3Cl)cc2)S1
InChIInChI=1S/C19H17ClO4S/c20-15-4-2-1-3-14(15)17(22)11-24-13-7-5-12(6-8-13)9-18-16(21)10-19(23)25-18/h1-8,17-18,22H,9-11H2
InChIKeyBQRRPPKNVLEPHL-UHFFFAOYSA-N
XLogP3.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.60
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-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100598
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
[1-(2-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] acetate
CID 75251449
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
CID 71100666
4-[2-(2-chlorophenyl)-2-hydroxyethoxy]-N,N-dimethylbenzamide
CID 109416264
5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 158207999
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate
CID 89297169
3-[2-(2-chlorophenyl)-2-hydroxyethoxy]benzonitrile
CID 109414638
5-[[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100579
5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46911037
[(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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
The IUPAC name of 5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione (CID 71100604) is 5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione is O=C1CC(=O)C(Cc2ccc(OCC(O)c3ccccc3Cl)cc2)S1.
What is the InChIKey of 5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is BQRRPPKNVLEPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4S/c20-15-4-2-1-3-14(15)17(22)11-24-13-7-5-12(6-8-13)9-18-16(21)10-19(23)25-18/h1-8,17-18,22H,9-11H2.
What are the key properties of 5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 376.86 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 71100604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).