3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione

C11H9NO2S — CID 21486134

IUPAC3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione
SMILESCc1ccccc1C1C(=O)NC(=O)C1=S
InChIInChI=1S/C11H9NO2S/c1-6-4-2-3-5-7(6)8-9(15)11(14)12-10(8)13/h2-5,8H,1H3,(H,12,13,14)
InChIKeyWXGQVHFYDDWGAX-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.10
Rot. Bonds1

About 3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione

3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione (PubChem CID 21486134) has the molecular formula C11H9NO2S and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione
PubChem CID21486134
Molecular FormulaC11H9NO2S
Molecular Weight219.26 g/mol
Exact Mass219.04
IUPAC Name3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione
SMILESCc1ccccc1C1C(=O)NC(=O)C1=S
InChIInChI=1S/C11H9NO2S/c1-6-4-2-3-5-7(6)8-9(15)11(14)12-10(8)13/h2-5,8H,1H3,(H,12,13,14)
InChIKeyWXGQVHFYDDWGAX-UHFFFAOYSA-N
XLogP1.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 67931396
2-(1-aminoethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
CID 79502737
2-(1-chloroethyl)-5-(2-methylphenyl)-1H-pyrimidine-4,6-dione
CID 80656170
5-(2-methylphenyl)-2-pyrrolidin-2-yl-1H-pyrimidine-4,6-dione
CID 79501230
ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136660737
(2Z,3S)-3-(2-methylphenyl)-2-[(1S)-1-(2-methylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
CID 11797380
4,4-dimethyl-3-(2-methylphenyl)piperidine-2,6-dione
CID 79418120
3-(2-methylphenyl)pyrrolidin-2-one
CID 71758474
2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136775595
(2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one
CID 7171632
3-(3,4-dimethyl-1H-pyrrol-2-yl)-1,3-dihydroindol-2-one
CID 151228191
ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 143259739

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione?
The IUPAC name of 3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione (CID 21486134) is 3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione is Cc1ccccc1C1C(=O)NC(=O)C1=S.
What is the InChIKey of 3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione?
The InChIKey is WXGQVHFYDDWGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-6-4-2-3-5-7(6)8-9(15)11(14)12-10(8)13/h2-5,8H,1H3,(H,12,13,14).
What are the key properties of 3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione?
3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione has a molecular weight of 219.26 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 21486134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).