3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione

C16H19NO3S — CID 90971093

IUPAC3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione
SMILESCSCCC(=O)C1C(=O)NC(CCc2ccccc2)C1=O
InChIInChI=1S/C16H19NO3S/c1-21-10-9-13(18)14-15(19)12(17-16(14)20)8-7-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3,(H,17,20)
InChIKeyBYLMCYSQDOKSJI-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.63
Rot. Bonds7

About 3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione

3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione (PubChem CID 90971093) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione
PubChem CID90971093
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione
SMILESCSCCC(=O)C1C(=O)NC(CCc2ccccc2)C1=O
InChIInChI=1S/C16H19NO3S/c1-21-10-9-13(18)14-15(19)12(17-16(14)20)8-7-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3,(H,17,20)
InChIKeyBYLMCYSQDOKSJI-UHFFFAOYSA-N
XLogP1.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione?
The IUPAC name of 3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione (CID 90971093) is 3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione?
The canonical SMILES for 3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione is CSCCC(=O)C1C(=O)NC(CCc2ccccc2)C1=O.
What is the InChIKey of 3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione?
The InChIKey is BYLMCYSQDOKSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-21-10-9-13(18)14-15(19)12(17-16(14)20)8-7-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3,(H,17,20).
What are the key properties of 3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione?
3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione has a molecular weight of 305.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropanoyl)-5-(2-phenylethyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 90971093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).