1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione

C9H13NO2S — CID 63964997

IUPAC1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione
SMILESCSCC(C)CN1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO2S/c1-7(6-13-2)5-10-8(11)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3
InChIKeyLIVDPYOONVLPML-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.91
Rot. Bonds4

About 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione

1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione (PubChem CID 63964997) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione
PubChem CID63964997
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione
SMILESCSCC(C)CN1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO2S/c1-7(6-13-2)5-10-8(11)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3
InChIKeyLIVDPYOONVLPML-UHFFFAOYSA-N
XLogP0.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione (CID 63964997) is 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione is CSCC(C)CN1C(=O)C=CC1=O.
What is the InChIKey of 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione?
The InChIKey is LIVDPYOONVLPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7(6-13-2)5-10-8(11)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione?
1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione has a molecular weight of 199.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-methylsulfanylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 63964997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).