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

C9H13NO2S — CID 63964771

IUPAC3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione
SMILESCSCCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H13NO2S/c1-7-6-8(11)10(9(7)12)4-3-5-13-2/h6H,3-5H2,1-2H3
InChIKeyPCORDTNLHJXLFE-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.05
Rot. Bonds4

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

3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione (PubChem CID 63964771) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione
PubChem CID63964771
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione
SMILESCSCCCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H13NO2S/c1-7-6-8(11)10(9(7)12)4-3-5-13-2/h6H,3-5H2,1-2H3
InChIKeyPCORDTNLHJXLFE-UHFFFAOYSA-N
XLogP1.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione (CID 63964771) is 3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione is CSCCCN1C(=O)C=C(C)C1=O.
What is the InChIKey of 3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione?
The InChIKey is PCORDTNLHJXLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7-6-8(11)10(9(7)12)4-3-5-13-2/h6H,3-5H2,1-2H3.
What are the key properties of 3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione?
3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione has a molecular weight of 199.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 63964771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).