3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione

C11H10N2O2S — CID 14956170

IUPAC3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=C(Sc2ccccc2N)C1=O
InChIInChI=1S/C11H10N2O2S/c1-13-10(14)6-9(11(13)15)16-8-5-3-2-4-7(8)12/h2-6H,12H2,1H3
InChIKeySJHJZHBWLNCYPF-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.24
Rot. Bonds2

About 3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione

3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione (PubChem CID 14956170) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione
PubChem CID14956170
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=C(Sc2ccccc2N)C1=O
InChIInChI=1S/C11H10N2O2S/c1-13-10(14)6-9(11(13)15)16-8-5-3-2-4-7(8)12/h2-6H,12H2,1H3
InChIKeySJHJZHBWLNCYPF-UHFFFAOYSA-N
XLogP1.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione (CID 14956170) is 3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione is CN1C(=O)C=C(Sc2ccccc2N)C1=O.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione?
The InChIKey is SJHJZHBWLNCYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-13-10(14)6-9(11(13)15)16-8-5-3-2-4-7(8)12/h2-6H,12H2,1H3.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione?
3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione has a molecular weight of 234.28 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 14956170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).