1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione

C17H13NO2S2 — CID 12553300

IUPAC1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
SMILESCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C17H13NO2S2/c1-18-16(19)14(21-12-8-4-2-5-9-12)15(17(18)20)22-13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyNOHKQXCMIWUVHL-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.78
Rot. Bonds4

About 1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione

1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione (PubChem CID 12553300) has the molecular formula C17H13NO2S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
PubChem CID12553300
Molecular FormulaC17H13NO2S2
Molecular Weight327.43 g/mol
Exact Mass327.04
IUPAC Name1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
SMILESCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C17H13NO2S2/c1-18-16(19)14(21-12-8-4-2-5-9-12)15(17(18)20)22-13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyNOHKQXCMIWUVHL-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione (CID 12553300) is 1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione is CN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of 1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The InChIKey is NOHKQXCMIWUVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S2/c1-18-16(19)14(21-12-8-4-2-5-9-12)15(17(18)20)22-13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of 1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione has a molecular weight of 327.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 12553300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).