3-pentylsulfanylpyrrole-2,5-dione

C9H13NO2S — CID 138633167

IUPAC3-pentylsulfanylpyrrole-2,5-dione
SMILESCCCCCSC1=CC(=O)NC1=O
InChIInChI=1S/C9H13NO2S/c1-2-3-4-5-13-7-6-8(11)10-9(7)12/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyNGNCMJVNZYFJON-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.45
Rot. Bonds5

About 3-pentylsulfanylpyrrole-2,5-dione

3-pentylsulfanylpyrrole-2,5-dione (PubChem CID 138633167) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-pentylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-pentylsulfanylpyrrole-2,5-dione
PubChem CID138633167
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name3-pentylsulfanylpyrrole-2,5-dione
SMILESCCCCCSC1=CC(=O)NC1=O
InChIInChI=1S/C9H13NO2S/c1-2-3-4-5-13-7-6-8(11)10-9(7)12/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyNGNCMJVNZYFJON-UHFFFAOYSA-N
XLogP1.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-pentylsulfanylpyrrole-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 3-pentylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-pentylsulfanylpyrrole-2,5-dione (CID 138633167) is 3-pentylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-pentylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-pentylsulfanylpyrrole-2,5-dione is CCCCCSC1=CC(=O)NC1=O.
What is the InChIKey of 3-pentylsulfanylpyrrole-2,5-dione?
The InChIKey is NGNCMJVNZYFJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-2-3-4-5-13-7-6-8(11)10-9(7)12/h6H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 3-pentylsulfanylpyrrole-2,5-dione?
3-pentylsulfanylpyrrole-2,5-dione has a molecular weight of 199.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 138633167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).