(5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione

C13H13NO2S — CID 67736831

IUPAC(5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione
SMILESCCSc1ccc(/C=C2\NC(=O)CC2=O)cc1
InChIInChI=1S/C13H13NO2S/c1-2-17-10-5-3-9(4-6-10)7-11-12(15)8-13(16)14-11/h3-7H,2,8H2,1H3,(H,14,16)/b11-7-
InChIKeyHXSJRGRUDPPIQR-XFFZJAGNSA-N
MW247.32 g/mol
LogP2.23
Rot. Bonds3

About (5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione

(5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione (PubChem CID 67736831) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is (5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione
PubChem CID67736831
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name(5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione
SMILESCCSc1ccc(/C=C2\NC(=O)CC2=O)cc1
InChIInChI=1S/C13H13NO2S/c1-2-17-10-5-3-9(4-6-10)7-11-12(15)8-13(16)14-11/h3-7H,2,8H2,1H3,(H,14,16)/b11-7-
InChIKeyHXSJRGRUDPPIQR-XFFZJAGNSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione (CID 67736831) is (5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione is CCSc1ccc(/C=C2\NC(=O)CC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione?
The InChIKey is HXSJRGRUDPPIQR-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-2-17-10-5-3-9(4-6-10)7-11-12(15)8-13(16)14-11/h3-7H,2,8H2,1H3,(H,14,16)/b11-7-.
What are the key properties of (5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione?
(5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione has a molecular weight of 247.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethylsulfanylphenyl)methylidene]pyrrolidine-2,4-dione is sourced from PubChem (CID 67736831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).