1-methylsulfanyl-3-phenylpyrrole-2,5-dione

C11H9NO2S — CID 175183313

IUPAC1-methylsulfanyl-3-phenylpyrrole-2,5-dione
SMILESCSN1C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C11H9NO2S/c1-15-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyASDQBTHKGOMLRC-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.72
Rot. Bonds2

About 1-methylsulfanyl-3-phenylpyrrole-2,5-dione

1-methylsulfanyl-3-phenylpyrrole-2,5-dione (PubChem CID 175183313) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-methylsulfanyl-3-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-methylsulfanyl-3-phenylpyrrole-2,5-dione
PubChem CID175183313
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name1-methylsulfanyl-3-phenylpyrrole-2,5-dione
SMILESCSN1C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C11H9NO2S/c1-15-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyASDQBTHKGOMLRC-UHFFFAOYSA-N
XLogP1.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-phenylpyrrole-2,5-dione?
The IUPAC name of 1-methylsulfanyl-3-phenylpyrrole-2,5-dione (CID 175183313) is 1-methylsulfanyl-3-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-methylsulfanyl-3-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-methylsulfanyl-3-phenylpyrrole-2,5-dione is CSN1C(=O)C=C(c2ccccc2)C1=O.
What is the InChIKey of 1-methylsulfanyl-3-phenylpyrrole-2,5-dione?
The InChIKey is ASDQBTHKGOMLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-15-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-methylsulfanyl-3-phenylpyrrole-2,5-dione?
1-methylsulfanyl-3-phenylpyrrole-2,5-dione has a molecular weight of 219.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-phenylpyrrole-2,5-dione is sourced from PubChem (CID 175183313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).