1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione

C16H21NO5S2 — CID 87926065

IUPAC1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(SCCO)(SCCO)C2=O)cc1
InChIInChI=1S/C16H21NO5S2/c1-2-22-13-5-3-12(4-6-13)17-14(20)11-16(15(17)21,23-9-7-18)24-10-8-19/h3-6,18-19H,2,7-11H2,1H3
InChIKeyLWKSDYIXVPFFSW-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.50
Rot. Bonds9

About 1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione

1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 87926065) has the molecular formula C16H21NO5S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione
PubChem CID87926065
Molecular FormulaC16H21NO5S2
Molecular Weight371.48 g/mol
Exact Mass371.09
IUPAC Name1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(SCCO)(SCCO)C2=O)cc1
InChIInChI=1S/C16H21NO5S2/c1-2-22-13-5-3-12(4-6-13)17-14(20)11-16(15(17)21,23-9-7-18)24-10-8-19/h3-6,18-19H,2,7-11H2,1H3
InChIKeyLWKSDYIXVPFFSW-UHFFFAOYSA-N
XLogP1.50
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5R)-7-(4-ethoxyphenyl)-1,2,7-triazaspiro[4.4]non-1-ene-6,8-dione
CID 7279670
1-[4-(2-aminoethoxy)phenyl]-3,3-diethylpyrrolidine-2,5-dione
CID 43437363
9-ethenyl-2-(4-ethoxyphenyl)-7-methyl-8-propan-2-ylidene-2-azaspiro[4.4]nonane-1,3-dione
CID 23736504
2-[4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)phenoxy]acetonitrile
CID 60975924
1-(4-ethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2840525
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7198359
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978
3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione
CID 11538214
1-(4-ethoxyphenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021917
(1R,2S,6R,7S)-4-(4-ethoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11880247
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006
(3S)-1-(4-ethoxyphenyl)-3-(4-hydroxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 755238

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione (CID 87926065) is 1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)CC(SCCO)(SCCO)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is LWKSDYIXVPFFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S2/c1-2-22-13-5-3-12(4-6-13)17-14(20)11-16(15(17)21,23-9-7-18)24-10-8-19/h3-6,18-19H,2,7-11H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione?
1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 371.48 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3,3-bis(2-hydroxyethylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 87926065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).