1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione

C17H13NO2S3 — CID 130459903

IUPAC1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCN1C(=O)C(SSc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C17H13NO2S3/c1-18-16(19)14(21-12-8-4-2-5-9-12)15(17(18)20)23-22-13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyIVVQIOCBQSAJRM-UHFFFAOYSA-N
MW359.50 g/mol
LogP4.43
Rot. Bonds5

About 1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione

1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 130459903) has the molecular formula C17H13NO2S3 and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID130459903
Molecular FormulaC17H13NO2S3
Molecular Weight359.50 g/mol
Exact Mass359.01
IUPAC Name1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCN1C(=O)C(SSc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C17H13NO2S3/c1-18-16(19)14(21-12-8-4-2-5-9-12)15(17(18)20)23-22-13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyIVVQIOCBQSAJRM-UHFFFAOYSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-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-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 130459903) is 1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione is CN1C(=O)C(SSc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of 1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is IVVQIOCBQSAJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S3/c1-18-16(19)14(21-12-8-4-2-5-9-12)15(17(18)20)23-22-13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of 1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 359.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(phenyldisulfanyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 130459903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).