1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione

C12H14N2O3S — CID 139522248

IUPAC1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione
SMILESC=C1C=CC(=O)N1CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H14N2O3S/c1-8-3-4-10(15)13(8)5-6-14-11(16)7-9(18-2)12(14)17/h3-4,9H,1,5-7H2,2H3
InChIKeyNMOCOTWOZLTQDD-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.39
Rot. Bonds4

About 1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione

1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 139522248) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID139522248
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione
SMILESC=C1C=CC(=O)N1CCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H14N2O3S/c1-8-3-4-10(15)13(8)5-6-14-11(16)7-9(18-2)12(14)17/h3-4,9H,1,5-7H2,2H3
InChIKeyNMOCOTWOZLTQDD-UHFFFAOYSA-N
XLogP0.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione (CID 139522248) is 1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione is C=C1C=CC(=O)N1CCN1C(=O)CC(SC)C1=O.
What is the InChIKey of 1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is NMOCOTWOZLTQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8-3-4-10(15)13(8)5-6-14-11(16)7-9(18-2)12(14)17/h3-4,9H,1,5-7H2,2H3.
What are the key properties of 1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione?
1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 266.32 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 139522248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).