3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione

C10H15NO2S — CID 166738688

IUPAC3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione
SMILESCSCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C10H15NO2S/c1-7-8(2)10(13)11(9(7)12)5-4-6-14-3/h4-6H2,1-3H3
InChIKeyCURXQKOHCKXTFO-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.44
Rot. Bonds4

About 3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione

3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione (PubChem CID 166738688) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione
PubChem CID166738688
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione
SMILESCSCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C10H15NO2S/c1-7-8(2)10(13)11(9(7)12)5-4-6-14-3/h4-6H2,1-3H3
InChIKeyCURXQKOHCKXTFO-UHFFFAOYSA-N
XLogP1.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.44
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 3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione (CID 166738688) is 3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione is CSCCCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione?
The InChIKey is CURXQKOHCKXTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-7-8(2)10(13)11(9(7)12)5-4-6-14-3/h4-6H2,1-3H3.
What are the key properties of 3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione?
3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione has a molecular weight of 213.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(3-methylsulfanylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 166738688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).